N039-0045 Screening compound: (3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-7-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-5-yl hexopyranoside

Chemical Structure Depiction of ChemDiv screening compound N039-0045
(3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-7-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-5-yl hexopyranoside

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

N039-0045

Molecular Formula

C₄₁H₆₈O₁₄ (C41 H68 O14)

Compound Name

(3aS,5S)-2-hydroxy-1-[(2R)-5-(1-hydroxy-1-methylethyl)-2-methyltetrahydrofuran-2-yl]-3a,6,6,12a-tetramethyl-7-(pentopyranosyloxy)tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-5-yl hexopyranoside

IUPAC name

2-{[(9S12S)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-771216-tetramethyl-6-[(345-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{13}.0^{38}.0^{1216}]octadecan-9-yl]oxy}-6-(hydroxymethyl)oxane-345-triol

SMILES

CC(C)(C(CC1)O[C@@]1(C)C(C(C1)O)C(C)(CC2)[C@]1(C)C(C[C@@H]1OC(C(C3O)O)OC(CO)C3O)C2(C2)C2(CC2)C1C(C)(C)C2OC(C(C1O)O)OCC1O)O

InChI

InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19?,20?,21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,37?,38-,39+,40?,41?/m0/s1

InChI Key

QMNWISYXSJWHRY-JNZVQKLASA-N

MDL Number (MFCD)

MFCD01533848

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

784.98

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

9.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

1.207

Distribution Coefficient, logD

1.207

Water Solubility, LogSw

-1.75

Polar Surface Area

180.845

Acid Dissociation Constant (pK_a)

11.88

Base Dissociation Constant (pK_b)

0.00

Number of Chiral Centers

21.00

Percent sp³ carbon bonding

100.00

N039-0045 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Launched & Clinically Evaluated Drugs Library (185 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Natural Compounds Library (353 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:

3D
Cyclic compounds

Therapeutical areas:

Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
Cardiovascular
Metabolic
Immune system

References: we are preparing a list of scientific research reports with N039-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N039-0045?
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What is the minimum amount of N039-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for N039-0045
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for N039-0045

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 N039-0045 available by request