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

C22H36O — CID 124897288

IUPAC(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC(C)=C1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C22H36O/c1-14(2)17-13-19-16-9-8-15-7-5-6-11-21(15,3)18(16)10-12-22(19,4)20(17)23/h15-16,18-20,23H,5-13H2,1-4H3/t15-,16+,18+,19+,20-,21-,22-/m0/s1
InChIKeyYMYYMYRWMQZHAW-LPGXWRPBSA-N
MW316.53 g/mol
LogP5.73
Rot. Bonds

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

(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 124897288) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID124897288
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC(C)=C1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C22H36O/c1-14(2)17-13-19-16-9-8-15-7-5-6-11-21(15,3)18(16)10-12-22(19,4)20(17)23/h15-16,18-20,23H,5-13H2,1-4H3/t15-,16+,18+,19+,20-,21-,22-/m0/s1
InChIKeyYMYYMYRWMQZHAW-LPGXWRPBSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,8R,9R,10S,13S,14R,17S)-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 11868970
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
acetic acid;(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 175760468
16-benzylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 4508399
1-[(8R,9R,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]phenanthren-17-yl]ethanone
CID 58853049
(5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 34685346
(5R,8R,9S,10S,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567199
(5S,8R,9S,10S,13S,14S,16E,17R)-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99567196
(5R,8R,9S,10S,13S,14S,16R,17R)-16-bromo-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 18637640
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 124897288) is (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is CC(C)=C1C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O.
What is the InChIKey of (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is YMYYMYRWMQZHAW-LPGXWRPBSA-N. The full InChI is InChI=1S/C22H36O/c1-14(2)17-13-19-16-9-8-15-7-5-6-11-21(15,3)18(16)10-12-22(19,4)20(17)23/h15-16,18-20,23H,5-13H2,1-4H3/t15-,16+,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 316.53 g/mol, XLogP of 5.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 124897288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).