(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

C20H30O — CID 59976984

IUPAC(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC1=CCC2C3CCC4=CC(O)CC[C@@H]4C3CC[C@]12C
InChIInChI=1S/C20H30O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h5,12,15-19,21H,3-4,6-11H2,1-2H3/t15?,16-,17?,18?,19?,20+/m0/s1
InChIKeyPJCCWJQMBGNHEW-KOEOHEQHSA-N
MW286.46 g/mol
LogP4.87
Rot. Bonds1

About (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 59976984) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID59976984
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC1=CCC2C3CCC4=CC(O)CC[C@@H]4C3CC[C@]12C
InChIInChI=1S/C20H30O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h5,12,15-19,21H,3-4,6-11H2,1-2H3/t15?,16-,17?,18?,19?,20+/m0/s1
InChIKeyPJCCWJQMBGNHEW-KOEOHEQHSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 87443146
17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22958127
(7R,10R,13S)-7,13-dimethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-ethyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(10R,13S)-13-methyl-17-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one;(3S,10R,13S)-13-methyl-17-prop-1-ynyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 158736979
17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 18331155
(8S,9S,10R,11S,13S,14S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-11-ol
CID 22796969
(3R,8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
CID 69133043
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 16141
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 155752377
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 87377450
(8R,9S,13S,14S,17S)-13-methyl-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 130324584

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 59976984) is (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is CCC1=CCC2C3CCC4=CC(O)CC[C@@H]4C3CC[C@]12C.
What is the InChIKey of (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is PJCCWJQMBGNHEW-KOEOHEQHSA-N. The full InChI is InChI=1S/C20H30O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h5,12,15-19,21H,3-4,6-11H2,1-2H3/t15?,16-,17?,18?,19?,20+/m0/s1.
What are the key properties of (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol?
(10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 286.46 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-17-ethyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59976984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).