(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol

C21H34O2 — CID 88996790

IUPAC(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
SMILESC=C[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4O)C3C[C@H](O)[C@H]2C1
InChIInChI=1S/C21H34O2/c1-4-13-7-9-20(2)16-8-10-21(3)15(5-6-19(21)23)14(16)12-18(22)17(20)11-13/h4,13-19,22-23H,1,5-12H2,2-3H3/t13-,14?,15?,16?,17+,18-,19-,20+,21-/m0/s1
InChIKeyFZAUEMGDJOATPB-KORJFIHHSA-N
MW318.50 g/mol
LogP4.16
Rot. Bonds1

About (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol

(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol (PubChem CID 88996790) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol.

Molecular Properties

Compound Name(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
PubChem CID88996790
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
SMILESC=C[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4O)C3C[C@H](O)[C@H]2C1
InChIInChI=1S/C21H34O2/c1-4-13-7-9-20(2)16-8-10-21(3)15(5-6-19(21)23)14(16)12-18(22)17(20)11-13/h4,13-19,22-23H,1,5-12H2,2-3H3/t13-,14?,15?,16?,17+,18-,19-,20+,21-/m0/s1
InChIKeyFZAUEMGDJOATPB-KORJFIHHSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol with MolForge

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Related Compounds

(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 68730642
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3-[3-(dimethylamino)propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 15838424
(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 69464288
(1S,3aR,4S,5S,7aS)-4-bromo-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1,5-diol
CID 11334157
(3S,10S,13S,17S)-3-methanimidoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 88930459
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol?
The IUPAC name of (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol (CID 88996790) is (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol.
What is the SMILES notation for (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol?
The canonical SMILES for (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol is C=C[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4O)C3C[C@H](O)[C@H]2C1.
What is the InChIKey of (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol?
The InChIKey is FZAUEMGDJOATPB-KORJFIHHSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-13-7-9-20(2)16-8-10-21(3)15(5-6-19(21)23)14(16)12-18(22)17(20)11-13/h4,13-19,22-23H,1,5-12H2,2-3H3/t13-,14?,15?,16?,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol?
(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol has a molecular weight of 318.50 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol is sourced from PubChem (CID 88996790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).