(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C21H34O — CID 90379457

IUPAC(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O/c1-13-12-21(4)15(11-19(13)22)6-7-16-17-8-5-14(2)20(17,3)10-9-18(16)21/h13,15-19,22H,2,5-12H2,1,3-4H3/t13-,15-,16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyKQZHEIYRRJHURH-HCBXVSRCSA-N
MW302.50 g/mol
LogP5.19
Rot. Bonds

About (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 90379457) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID90379457
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O/c1-13-12-21(4)15(11-19(13)22)6-7-16-17-8-5-14(2)20(17,3)10-9-18(16)21/h13,15-19,22H,2,5-12H2,1,3-4H3/t13-,15-,16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyKQZHEIYRRJHURH-HCBXVSRCSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(2S,3R,5S,8R,9S,10S,13S,14S)-2-ethenyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67649435
(2S,3S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,16,17-tetrol
CID 69044732
(3S,10R,13S)-3,10,13-trimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 59116721
[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 124898730
(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 90379457) is (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KQZHEIYRRJHURH-HCBXVSRCSA-N. The full InChI is InChI=1S/C21H34O/c1-13-12-21(4)15(11-19(13)22)6-7-16-17-8-5-14(2)20(17,3)10-9-18(16)21/h13,15-19,22H,2,5-12H2,1,3-4H3/t13-,15-,16-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 302.50 g/mol, XLogP of 5.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13S,14S)-2,10,13-trimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 90379457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).