SCS-C003734

[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

Structure of [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate

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Source Information

Dendronephthya sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Dendronephthya Species NA

Sanya

DOI: 10.1016/j.steroids.2004.09.003 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

426.7 Da

Threshold ≤ 500

ALogP

7.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46O2

Molecular Weight:

426.6850 Da

SMILES:

CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        VVOFWKKSEUNZPX-HXNKPXICSA-N
                        
                    

InChI:

InChI=1S/C29H46O2/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(31-18-30)13-15-28(22,5)27(24)14-16-29(25,26)6/h7-9,18-21,23-27H,10-17H2,1-6H3/b8-7+/t20?,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

Calculated Properties

ALogP:

7.591 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8276 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003734

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15426

Biological Activity Data

No bioactivity data available for this compound.

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