(3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C32H46O — CID 17369971

About (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 17369971) has the molecular formula C32H46O and a molecular weight of 446.72 g/mol. Its IUPAC name is (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 17369971
• Molecular Formula: C32H46O
• Molecular Weight: 446.72 g/mol
• Exact Mass: 446.35
• IUPAC Name: (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C/C(=C\CCC(C)C1CCC2C3CC=C4C[C@H](O)CC[C@@]4(C)C3CC[C@@]12C)c1ccccc1
• InChI: InChI=1S/C32H46O/c1-22(24-11-6-5-7-12-24)9-8-10-23(2)28-15-16-29-27-14-13-25-21-26(33)17-19-31(25,3)30(27)18-20-32(28,29)4/h5-7,9,11-13,23,26-30,33H,8,10,14-21H2,1-4H3/b22-9+/t23?,26-,27?,28?,29?,30?,31-,32+/m1/s1
• InChIKey: KGICHBLSYNZKLD-PWKMXXBRSA-N
• XLogP: 8.45
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.72
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 17369971) is (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-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 (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(=C\CCC(C)C1CCC2C3CC=C4C[C@H](O)CC[C@@]4(C)C3CC[C@@]12C)c1ccccc1.

What is the InChIKey of (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is KGICHBLSYNZKLD-PWKMXXBRSA-N. The full InChI is InChI=1S/C32H46O/c1-22(24-11-6-5-7-12-24)9-8-10-23(2)28-15-16-29-27-14-13-25-21-26(33)17-19-31(25,3)30(27)18-20-32(28,29)4/h5-7,9,11-13,23,26-30,33H,8,10,14-21H2,1-4H3/b22-9+/t23?,26-,27?,28?,29?,30?,31-,32+/m1/s1.

What are the key properties of (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 446.72 g/mol, XLogP of 8.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10S,13S)-10,13-dimethyl-17-[(E)-6-phenylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 17369971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).