H031-0013 Screening compound: (9S,14R,15S,16S,17R,18R,19R,20S,21S)-6,18,20-trihydroxy-1'-isobutyl-14-methoxy-7,9,15,17,19,21,25-heptamethyl-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate

Chemical Structure Depiction of ChemDiv screening compound H031-0013
(9S,14R,15S,16S,17R,18R,19R,20S,21S)-6,18,20-trihydroxy-1'-isobutyl-14-methoxy-7,9,15,17,19,21,25-heptamethyl-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

H031-0013

Molecular Formula

C₄₆H₆₂N₄O₁₁ (C46 H62 N4 O11)

Compound Name

(9S,14R,15S,16S,17R,18R,19R,20S,21S)-6,18,20-trihydroxy-1'-isobutyl-14-methoxy-7,9,15,17,19,21,25-heptamethyl-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate

IUPAC name

(7S9E11R12S13S14R15R16R17S18S19E)-21517-trihydroxy-11-methoxy-371214161822-heptamethyl-1'-(2-methylpropyl)-62332-trioxo-833-dioxa-242729-triazaspiro[pentacyclo[23.6.1.1^{47}.0^{531}.0^{2630}]tritriacontane-284'-piperidin]-135(31)919212529-octaen-13-yl acetate

SMILES

CC(C)CN(CC1)CCC1(NC1=C2NC(/C(/C)=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@@H](C)[C@@H](/C=C/O[C@](C)(C3=O)O4)OC)OC(C)=O)O)O)=O)N=C1c1c3c4c(C)c(O)c1C2=O

InChI

InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

InChI Key

ATEBXHFBFRCZMA-OZFKZPMASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

847.02

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.228

Distribution Coefficient, logD

5.228

Water Solubility, LogSw

-4.88

Polar Surface Area

161.016

Acid Dissociation Constant (pK_a)

6.53

Base Dissociation Constant (pK_b)

10.10

Number of Chiral Centers

9.00

Percent sp³ carbon bonding

58.70

H031-0013 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Infections
Immune system
animal

References: we are preparing a list of scientific research reports with H031-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H031-0013?
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What is the minimum amount of H031-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for H031-0013
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for H031-0013

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 H031-0013 available by request