(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

C27H38O2 — CID 46886243

IUPAC(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(2-phenylethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OCCC5=CC=CC=C5
InChIInChI=1S/C27H38O2/c1-26-15-12-21(29-17-14-19-6-4-3-5-7-19)18-20(26)8-9-22-23-10-11-25(28)27(23,2)16-13-24(22)26/h3-7,20-24H,8-18H2,1-2H3/t20?,21-,22-,23-,24-,26-,27-/m0/s1
InChIKeyVPEWOTRWGOOHQB-COQGXQCMSA-N
MW394.60 g/mol
LogP6.20
Rot. Bonds4

About (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one (PubChem CID 46886243) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(2-phenylethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one
PubChem CID46886243
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(2-phenylethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OCCC5=CC=CC=C5
InChIInChI=1S/C27H38O2/c1-26-15-12-21(29-17-14-19-6-4-3-5-7-19)18-20(26)8-9-22-23-10-11-25(28)27(23,2)16-13-24(22)26/h3-7,20-24H,8-18H2,1-2H3/t20?,21-,22-,23-,24-,26-,27-/m0/s1
InChIKeyVPEWOTRWGOOHQB-COQGXQCMSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity608

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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

What is the IUPAC name of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one?
The IUPAC name of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one (CID 46886243) is (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-(2-phenylethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one?
The canonical SMILES for (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one is C[C@]12CC[C@@H](CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OCCC5=CC=CC=C5.
What is the InChIKey of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one?
The InChIKey is VPEWOTRWGOOHQB-COQGXQCMSA-N. The full InChI is InChI=1S/C27H38O2/c1-26-15-12-21(29-17-14-19-6-4-3-5-7-19)18-20(26)8-9-22-23-10-11-25(28)27(23,2)16-13-24(22)26/h3-7,20-24H,8-18H2,1-2H3/t20?,21-,22-,23-,24-,26-,27-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one?
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one has a molecular weight of 394.60 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-phenethoxytetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one is sourced from PubChem (CID 46886243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).