N045-0007 Screening compound: 4-(3a,11-dihydroxy-7-{[4-hydroxy-5-({4-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-2,5-dihydrofuran-2-one

N045-0007 Screening compound: 4-(3a,11-dihydroxy-7-{[4-hydroxy-5-({4-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-2,5-dihydrofuran-2-one
N045-0007 Screening compound: 4-(3a,11-dihydroxy-7-{[4-hydroxy-5-({4-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-2,5-dihydrofuran-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N045-0007
4-(3a,11-dihydroxy-7-{[4-hydroxy-5-({4-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-2,5-dihydrofuran-2-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

N045-0007

Molecular Formula

C47H74O19 (C47 H74 O19)

Compound Name

4-(3a,11-dihydroxy-7-{[4-hydroxy-5-({4-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-2,5-dihydrofuran-2-one

IUPAC name

4-[(3bR9bS)-3a11-dihydroxy-7-{[4-hydroxy-5-({4-hydroxy-5-[(4-hydroxy-6-methyl-5-{[345-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9a11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-25-dihydrofuran-2-one

SMILES

CC(C(C(C1)O)OC(CC2O)OC(C)C2OC(CC2O)OC(C)C2OC(C(C2O)O)OC(CO)C2O)OC1OC(CC1)CC(CC2)C1(C)[C@@H](CC(C1(C)C(CC3)C(CO4)=CC4=O)O)[C@@H]2C13O

InChI

InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20?,21?,22?,24?,25?,26?,27-,28-,29?,30?,31?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?/m1/s1

InChI Key

OBATZBGFDSVCJD-GGBWJOJTSA-N

MDL Number (MFCD)

MFCD00808431

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

943.09

Hydrogen Bond Acceptors Count

20.00

Hydrogen Bond Donors Count

9.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

19

Partition Coefficient, logP

-0.464

Distribution Coefficient, logD

-0.464

Water Solubility, LogSw

-2.05

Polar Surface Area

223.947

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

26.00

Percent sp3 carbon bonding

93.60

N045-0007 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with N045-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N045-0007?
Check Price and Availability of N045-0007, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of N045-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N045-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N045-0007
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of N045-0007 available by request