SCS-C007709

24-isopropyl cholesterol

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

Chemical Structure

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Download: SDF SMILES

Source Information

Topsentia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Topsentia Species NA

South China Sea

DOI: 10.1002/cbdv.202500265 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.7 Da

Threshold ≤ 500

ALogP

8.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H52O

Molecular Weight:

428.7450 Da

SMILES:

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

InChIKey:

                        MVDZEJXAUJRFGW-XKTYQPJFSA-N
                        
                    

InChI:

InChI=1S/C30H52O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,19-21,23-28,31H,8,10-18H2,1-7H3/t21-,23+,25+,26-,27+,28+,29+,30-/m1/s1

Calculated Properties

ALogP:

8.271 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007709

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids Stigmastane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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