N001-0004 Screening compound: 4-[3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

N001-0004 Screening compound: 4-[3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
N001-0004 Screening compound: 4-[3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N001-0004
4-[3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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

N001-0004

Molecular Formula

C29H44O12 (C29 H44 O12)

Compound Name

4-[3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one

IUPAC name

4-[(10R)-3a5a910-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-[(345-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-25-dihydrofuran-2-one

SMILES

CC(C(C(C1O)O)O)OC1OC(CC(C1(CO)C(C(CC2)C(CC3)(C(C)(C4)C3C(CO3)=CC3=O)O)C4O)O)CC12O

InChI

InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13?,15?,16?,17?,18-,19?,21?,22?,23?,24?,25?,26?,27?,28?,29?/m1/s1

InChI Key

LPMXVESGRSUGHW-YGMDXYNPSA-N

MDL Number (MFCD)

MFCD01533752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

584.66

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

8.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

-1.411

Distribution Coefficient, logD

-1.411

Water Solubility, LogSw

-2.70

Polar Surface Area

162.955

Acid Dissociation Constant (pKa)

11.94

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

15.00

Percent sp3 carbon bonding

89.70

N001-0004 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Receptors Annotated Library (5376 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • 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 N001-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N001-0004?
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What is the minimum amount of N001-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N001-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N001-0004
  • 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 N001-0004 available by request