(10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C31H54O3 — CID 153430103

About (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 153430103) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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: (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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: 153430103
• Molecular Formula: C31H54O3
• Molecular Weight: 474.77 g/mol
• Exact Mass: 474.41
• IUPAC Name: (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CC[C@H](O)[C@@](C)(OC(C)(C)C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C31H54O3/c1-20(2)9-14-27(33)31(8,34-28(3,4)5)26-13-12-24-23-11-10-21-19-22(32)15-17-29(21,6)25(23)16-18-30(24,26)7/h10,20,22-27,32-33H,9,11-19H2,1-8H3/t22?,23?,24?,25?,26?,27-,29-,30-,31-/m0/s1
• InChIKey: ZXESSWMHUFWUJT-SWTMJZDISA-N
• XLogP: 7.30
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.77
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 153430103) is (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 CC(C)CC[C@H](O)[C@@](C)(OC(C)(C)C)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 ZXESSWMHUFWUJT-SWTMJZDISA-N. The full InChI is InChI=1S/C31H54O3/c1-20(2)9-14-27(33)31(8,34-28(3,4)5)26-13-12-24-23-11-10-21-19-22(32)15-17-29(21,6)25(23)16-18-30(24,26)7/h10,20,22-27,32-33H,9,11-19H2,1-8H3/t22?,23?,24?,25?,26?,27-,29-,30-,31-/m0/s1.

What are the key properties of (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 474.77 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-17-[(2S,3S)-3-hydroxy-6-methyl-2-[(2-methylpropan-2-yl)oxy]heptan-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 153430103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).