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

C22H36O — CID 155733164

IUPAC1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
SMILESC=C1CCC2C3CCC4(C)C(C(C)O)CCC4C3CC[C@]2(C)C1
InChIInChI=1S/C22H36O/c1-14-5-6-19-16-10-12-22(4)18(15(2)23)7-8-20(22)17(16)9-11-21(19,3)13-14/h15-20,23H,1,5-13H2,2-4H3/t15?,16?,17?,18?,19?,20?,21-,22?/m1/s1
InChIKeyQTRDQKHWSOOEDD-PUOAEEPKSA-N
MW316.53 g/mol
LogP5.58
Rot. Bonds1

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

1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 155733164) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID155733164
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
SMILESC=C1CCC2C3CCC4(C)C(C(C)O)CCC4C3CC[C@]2(C)C1
InChIInChI=1S/C22H36O/c1-14-5-6-19-16-10-12-22(4)18(15(2)23)7-8-20(22)17(16)9-11-21(19,3)13-14/h15-20,23H,1,5-13H2,2-4H3/t15?,16?,17?,18?,19?,20?,21-,22?/m1/s1
InChIKeyQTRDQKHWSOOEDD-PUOAEEPKSA-N
XLogP5.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 11890571
(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene
CID 160913055
(3aR,3bS,5aS,8aS,8bS)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 50990736
(3aS,3bR,5aS,6S,8aS,8bR)-6-[(1R)-1-hydroxyethyl]-3a,5a-dimethyl-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e]inden-2-one
CID 98568450
1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 21470059
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
1-(4,6a,8,12a-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl)ethanol
CID 155752417
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(2R,3S,5S,8R,9R,10S,13S,14S,17S)-17-(1-hydroxyethyl)-2,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
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(1R)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 166517186
(1S)-1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol;hydrochloride
CID 22823687

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol (CID 155733164) is 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol is C=C1CCC2C3CCC4(C)C(C(C)O)CCC4C3CC[C@]2(C)C1.
What is the InChIKey of 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is QTRDQKHWSOOEDD-PUOAEEPKSA-N. The full InChI is InChI=1S/C22H36O/c1-14-5-6-19-16-10-12-22(4)18(15(2)23)7-8-20(22)17(16)9-11-21(19,3)13-14/h15-20,23H,1,5-13H2,2-4H3/t15?,16?,17?,18?,19?,20?,21-,22?/m1/s1.
What are the key properties of 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol?
1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 316.53 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 155733164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).