SCS-C003513

19-Norcholesta-1,3,5(10)-trien-3-ol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Vitamin D3 and derivatives

Chemical Structure

Structure of 19-Norcholesta-1,3,5(10)-trien-3-ol

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Dendronephthya studeri (NA)

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

Xiaodonghai

DOI: 10.1021/np100562n · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.6 Da

Threshold ≤ 500

ALogP

7.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H40O

Molecular Weight:

368.6050 Da

SMILES:

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

InChIKey:

                        HIGFJBWLJMUGFT-XTNBKHNLSA-N
                        
                    

InChI:

InChI=1S/C26H40O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h9,11,16-18,22-25,27H,5-8,10,12-15H2,1-4H3/t18-,22-,23-,24-,25+,26-/m1/s1

Calculated Properties

ALogP:

7.327 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003513

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids Vitamin D3 and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21718

Biological Activity Data

No bioactivity data available for this compound.

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