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

C23H38O2 — CID 99566781

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

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 99566781) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 99566781
• Molecular Formula: C23H38O2
• Molecular Weight: 346.56 g/mol
• Exact Mass: 346.29
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C23H38O2/c1-21(2,3)25-16-10-12-22(4)15(14-16)6-7-17-18-8-9-20(24)23(18,5)13-11-19(17)22/h6,16-20,24H,7-14H2,1-5H3/t16-,17-,18-,19-,20-,22-,23-/m0/s1
• InChIKey: FQADBEOLIYAFDV-HKZQYKGFSA-N
• XLogP: 5.49
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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 (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 99566781) is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is FQADBEOLIYAFDV-HKZQYKGFSA-N. The full InChI is InChI=1S/C23H38O2/c1-21(2,3)25-16-10-12-22(4)15(14-16)6-7-17-18-8-9-20(24)23(18,5)13-11-19(17)22/h6,16-20,24H,7-14H2,1-5H3/t16-,17-,18-,19-,20-,22-,23-/m0/s1.

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

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 346.56 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 99566781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).