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

C28H40O2 — CID 57302553

IUPAC(3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)c1ccccc1
InChIInChI=1S/C28H40O2/c1-18(26(30)19-7-5-4-6-8-19)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,2)25(22)14-16-28(23,24)3/h4-9,18,21-26,29-30H,10-17H2,1-3H3/t18-,21-,22-,23+,24-,25-,26+,27-,28+/m0/s1
InChIKeyOZKBXSYZYPYDKY-ZACFSKIXSA-N
MW408.63 g/mol
LogP6.30
Rot. Bonds3

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

(3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 57302553) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID57302553
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)c1ccccc1
InChIInChI=1S/C28H40O2/c1-18(26(30)19-7-5-4-6-8-19)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,2)25(22)14-16-28(23,24)3/h4-9,18,21-26,29-30H,10-17H2,1-3H3/t18-,21-,22-,23+,24-,25-,26+,27-,28+/m0/s1
InChIKeyOZKBXSYZYPYDKY-ZACFSKIXSA-N
XLogP6.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 57302553) is (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)c1ccccc1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is OZKBXSYZYPYDKY-ZACFSKIXSA-N. The full InChI is InChI=1S/C28H40O2/c1-18(26(30)19-7-5-4-6-8-19)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,2)25(22)14-16-28(23,24)3/h4-9,18,21-26,29-30H,10-17H2,1-3H3/t18-,21-,22-,23+,24-,25-,26+,27-,28+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 408.63 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57302553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).