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

C28H40O2 — CID 70147871

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

(8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 70147871) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
• PubChem CID: 70147871
• Molecular Formula: C28H40O2
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.30
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
• SMILES: CC(Cc1cccc(O)c1)[C@H]1C(O)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H40O2/c1-18(15-19-7-6-9-21(29)16-19)26-25(30)17-24-22-11-10-20-8-4-5-13-27(20,2)23(22)12-14-28(24,26)3/h6-7,9-10,16,18,22-26,29-30H,4-5,8,11-15,17H2,1-3H3/t18?,22-,23+,24+,25?,26+,27+,28+/m1/s1
• InChIKey: CPKMSYSDTKBBDZ-SCPWMMDYSA-N
• XLogP: 6.51
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 70147871) is (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol.

What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol is CC(Cc1cccc(O)c1)[C@H]1C(O)C[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The InChIKey is CPKMSYSDTKBBDZ-SCPWMMDYSA-N. The full InChI is InChI=1S/C28H40O2/c1-18(15-19-7-6-9-21(29)16-19)26-25(30)17-24-22-11-10-20-8-4-5-13-27(20,2)23(22)12-14-28(24,26)3/h6-7,9-10,16,18,22-26,29-30H,4-5,8,11-15,17H2,1-3H3/t18?,22-,23+,24+,25?,26+,27+,28+/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol?

(8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 408.63 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-17-[1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 70147871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).