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

C24H40O3 — CID 118618481

IUPAC1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC(C)[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H40O3/c1-15(25)19-8-9-20-18-7-6-17-14-22(3,26)12-13-24(17,16(2)27-5)21(18)10-11-23(19,20)4/h16-21,26H,6-14H2,1-5H3/t16?,17-,18+,19-,20+,21+,22-,23-,24-/m1/s1
InChIKeyZQQGWJDUZDHZDO-YTPYELCTSA-N
MW376.58 g/mol
LogP5.00
Rot. Bonds3

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

1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 118618481) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID118618481
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC(C)[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H40O3/c1-15(25)19-8-9-20-18-7-6-17-14-22(3,26)12-13-24(17,16(2)27-5)21(18)10-11-23(19,20)4/h16-21,26H,6-14H2,1-5H3/t16?,17-,18+,19-,20+,21+,22-,23-,24-/m1/s1
InChIKeyZQQGWJDUZDHZDO-YTPYELCTSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(5S,8S,9S,10R,13S,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130378571
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-16-deuterio-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156677986
CID 159048301
CID 159048301
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170200260
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
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
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
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1-[(2S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-methoxy-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 67837543
(2S)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)propan-1-one
CID 121292029

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 118618481) is 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is COC(C)[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is ZQQGWJDUZDHZDO-YTPYELCTSA-N. The full InChI is InChI=1S/C24H40O3/c1-15(25)19-8-9-20-18-7-6-17-14-22(3,26)12-13-24(17,16(2)27-5)21(18)10-11-23(19,20)4/h16-21,26H,6-14H2,1-5H3/t16?,17-,18+,19-,20+,21+,22-,23-,24-/m1/s1.
What are the key properties of 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 376.58 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(1-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 118618481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).