(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol

C32H50O — CID 142332624

IUPAC(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol
SMILESCC[C@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C32H50O/c1-7-29(3)19-20-30(4)24(21-29)15-17-32(6)26-14-13-25(31(26,5)18-16-27(30)32)22(2)28(33)23-11-9-8-10-12-23/h8-12,22,24-28,33H,7,13-21H2,1-6H3/t22-,24-,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
InChIKeyIEWMSBWFFKOFRK-GYAQWTIXSA-N
MW450.75 g/mol
LogP8.82
Rot. Bonds4

About (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol

(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol (PubChem CID 142332624) has the molecular formula C32H50O and a molecular weight of 450.75 g/mol. Its IUPAC name is (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol
PubChem CID142332624
Molecular FormulaC32H50O
Molecular Weight450.75 g/mol
Exact Mass450.39
IUPAC Name(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol
SMILESCC[C@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)[C@H](O)c2ccccc2)C1
InChIInChI=1S/C32H50O/c1-7-29(3)19-20-30(4)24(21-29)15-17-32(6)26-14-13-25(31(26,5)18-16-27(30)32)22(2)28(33)23-11-9-8-10-12-23/h8-12,22,24-28,33H,7,13-21H2,1-6H3/t22-,24-,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
InChIKeyIEWMSBWFFKOFRK-GYAQWTIXSA-N
XLogP8.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol with MolForge

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Related Compounds

2-(benzotriazol-2-yl)-1-[(8R,13S,17S)-3,3,8,10,13-pentamethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 160896516
(3S,5S,8R,9R,10S,13R,14R,17R)-17-[(2R,6R)-6-hydroxyheptan-2-yl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230574
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-(1-hydroxy-1-pyridin-3-ylpropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 175288772
magnesium;benzene;(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanal;(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;bromide
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(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5-phenylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158921595
(3R,5S,8R,9R,10S,13S,14S,17S)-17-[1-hydroxy-2-(4-methylsulfonylpyrazol-1-yl)ethyl]-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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(1R,3R,4S)-4-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 134455049
(1S,2R,4R,5S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-4-phenylbutan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
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1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide
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(2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
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(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol?
The IUPAC name of (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol (CID 142332624) is (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol.
What is the SMILES notation for (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol?
The canonical SMILES for (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol is CC[C@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)[C@H](O)c2ccccc2)C1.
What is the InChIKey of (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol?
The InChIKey is IEWMSBWFFKOFRK-GYAQWTIXSA-N. The full InChI is InChI=1S/C32H50O/c1-7-29(3)19-20-30(4)24(21-29)15-17-32(6)26-14-13-25(31(26,5)18-16-27(30)32)22(2)28(33)23-11-9-8-10-12-23/h8-12,22,24-28,33H,7,13-21H2,1-6H3/t22-,24-,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1.
What are the key properties of (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol?
(1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol has a molecular weight of 450.75 g/mol, XLogP of 8.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[(3R,5S,8R,9R,10S,13R,14R,17R)-3-ethyl-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpropan-1-ol is sourced from PubChem (CID 142332624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).