(3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H42O4 — CID 11568717

IUPAC(3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(OC)c([C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)O)c1
InChIInChI=1S/C29H42O4/c1-17(30)27-23(22-15-20(32-4)7-9-26(22)33-5)16-25-21-8-6-18-14-19(31)10-12-28(18,2)24(21)11-13-29(25,27)3/h6-7,9,15,17,19,21,23-25,27,30-31H,8,10-14,16H2,1-5H3/t17-,19-,21+,23-,24-,25-,27-,28-,29-/m0/s1
InChIKeyKADXGKROVVTKIB-UJAROBLZSA-N
MW454.65 g/mol
LogP5.72
Rot. Bonds4

About (3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11568717) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID11568717
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(OC)c([C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)O)c1
InChIInChI=1S/C29H42O4/c1-17(30)27-23(22-15-20(32-4)7-9-26(22)33-5)16-25-21-8-6-18-14-19(31)10-12-28(18,2)24(21)11-13-29(25,27)3/h6-7,9,15,17,19,21,23-25,27,30-31H,8,10-14,16H2,1-5H3/t17-,19-,21+,23-,24-,25-,27-,28-,29-/m0/s1
InChIKeyKADXGKROVVTKIB-UJAROBLZSA-N
XLogP5.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11568717) is (3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is COc1ccc(OC)c([C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H](C)O)c1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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 KADXGKROVVTKIB-UJAROBLZSA-N. The full InChI is InChI=1S/C29H42O4/c1-17(30)27-23(22-15-20(32-4)7-9-26(22)33-5)16-25-21-8-6-18-14-19(31)10-12-28(18,2)24(21)11-13-29(25,27)3/h6-7,9,15,17,19,21,23-25,27,30-31H,8,10-14,16H2,1-5H3/t17-,19-,21+,23-,24-,25-,27-,28-,29-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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 454.65 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,16R,17S)-16-(2,5-dimethoxyphenyl)-17-[(1S)-1-hydroxyethyl]-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 11568717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).