H031-0012 Screening compound: (2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate

Chemical Structure Depiction of ChemDiv screening compound H031-0012
(2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-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

H031-0012

Molecular Formula

C₄₃H₅₁N₃O₁₁ (C43 H51 N3 O11)

Compound Name

(2S,20S,21S,22R,23R,24R,25S,26S,27R)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate

IUPAC name

(7S9E11R12S13S14R15R16R17S18S19E)-2151736-tetrahydroxy-11-methoxy-37121416182230-octamethyl-623-dioxo-837-dioxa-242733-triazahexacyclo[23.10.1.1^{47}.0^{535}.0^{2634}.0^{2732}]heptatriaconta-135(35)9192125(36)26(34)283032-undecaen-13-yl acetate

SMILES

C[C@@H]([C@H]([C@@H](C)[C@@H]([C@@H](C)[C@@H](/C=C/O[C@](C)(C(c1c2c3c4n(ccc(C)c5)c5n3)=O)Oc1c(C)c(O)c2c(O)c4NC(/C(/C)=C\C=C\[C@@H]1C)=O)OC)OC(C)=O)O)[C@H]1O

InChI

InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1

InChI Key

NZCRJKRKKOLAOJ-IIBMFGDOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

785.89

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.511

Distribution Coefficient, logD

5.467

Water Solubility, LogSw

-5.68

Polar Surface Area

148.548

Acid Dissociation Constant (pK_a)

8.37

Base Dissociation Constant (pK_b)

1.77

Number of Chiral Centers

9.00

Percent sp³ carbon bonding

44.19

H031-0012 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Human Receptors Annotated Library (5376 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Infections
Immune system
animal

References: we are preparing a list of scientific research reports with H031-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H031-0012?
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What is the minimum amount of H031-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for H031-0012
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for H031-0012

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 H031-0012 available by request