(10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

C21H30O — CID 54449575

IUPAC(10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=CC1=CCC2C3CCC4=CC(O)CC[C@]4(C)C3C[C@@H](C)C12
InChIInChI=1S/C21H30O/c1-4-14-5-7-18-17-8-6-15-12-16(22)9-10-21(15,3)19(17)11-13(2)20(14)18/h4-5,12-13,16-20,22H,1,6-11H2,2-3H3/t13-,16?,17?,18?,19?,20?,21+/m1/s1
InChIKeyWTYVZWJHPOLPES-KSQQSVGJSA-N
MW298.47 g/mol
LogP4.89
Rot. Bonds1

About (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

(10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 54449575) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID54449575
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=CC1=CCC2C3CCC4=CC(O)CC[C@]4(C)C3C[C@@H](C)C12
InChIInChI=1S/C21H30O/c1-4-14-5-7-18-17-8-6-15-12-16(22)9-10-21(15,3)19(17)11-13(2)20(14)18/h4-5,12-13,16-20,22H,1,6-11H2,2-3H3/t13-,16?,17?,18?,19?,20?,21+/m1/s1
InChIKeyWTYVZWJHPOLPES-KSQQSVGJSA-N
XLogP4.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
(3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 125113330
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 70880847
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139827346
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(3S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 169440381
(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54354206
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891

Frequently Asked Questions

What is the IUPAC name of (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 54449575) is (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is C=CC1=CCC2C3CCC4=CC(O)CC[C@]4(C)C3C[C@@H](C)C12.
What is the InChIKey of (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is WTYVZWJHPOLPES-KSQQSVGJSA-N. The full InChI is InChI=1S/C21H30O/c1-4-14-5-7-18-17-8-6-15-12-16(22)9-10-21(15,3)19(17)11-13(2)20(14)18/h4-5,12-13,16-20,22H,1,6-11H2,2-3H3/t13-,16?,17?,18?,19?,20?,21+/m1/s1.
What are the key properties of (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
(10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 298.47 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54449575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).