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

C25H40O2 — CID 11793679

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=CCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C25H40O2/c1-5-6-12-25(27)15-14-23(3)18(16-25)7-8-19-21-10-9-20(17(2)26)24(21,4)13-11-22(19)23/h5,18-22,27H,1,6-16H2,2-4H3/t18-,19-,20+,21-,22-,23-,24+,25+/m0/s1
InChIKeyAOZYKDJZYHXRCA-MIMUCIECSA-N
MW372.59 g/mol
LogP5.93
Rot. Bonds4

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

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 11793679) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-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,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID11793679
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=CCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C25H40O2/c1-5-6-12-25(27)15-14-23(3)18(16-25)7-8-19-21-10-9-20(17(2)26)24(21,4)13-11-22(19)23/h5,18-22,27H,1,6-16H2,2-4H3/t18-,19-,20+,21-,22-,23-,24+,25+/m0/s1
InChIKeyAOZYKDJZYHXRCA-MIMUCIECSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-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,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 11793679) is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-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,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-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,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is C=CCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is AOZYKDJZYHXRCA-MIMUCIECSA-N. The full InChI is InChI=1S/C25H40O2/c1-5-6-12-25(27)15-14-23(3)18(16-25)7-8-19-21-10-9-20(17(2)26)24(21,4)13-11-22(19)23/h5,18-22,27H,1,6-16H2,2-4H3/t18-,19-,20+,21-,22-,23-,24+,25+/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-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 372.59 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-but-3-enyl-3-hydroxy-10,13-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 11793679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).