(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C34H52O — CID 52934533

About (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 52934533) has the molecular formula C34H52O and a molecular weight of 476.79 g/mol. Its IUPAC name is (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 52934533
• Molecular Formula: C34H52O
• Molecular Weight: 476.79 g/mol
• Exact Mass: 476.40
• IUPAC Name: (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)[C@H]1CCC2C3CC=C4CC(OCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H52O/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(35-23-26-12-7-6-8-13-26)18-20-33(27,4)32(29)19-21-34(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25?,28?,29?,30-,31?,32?,33+,34-/m1/s1
• InChIKey: WOOIMKQUXAEKBL-YFALUPSJSA-N
• XLogP: 9.61
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.79
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
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 (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 52934533) is (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)[C@H]1CCC2C3CC=C4CC(OCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is WOOIMKQUXAEKBL-YFALUPSJSA-N. The full InChI is InChI=1S/C34H52O/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-22-28(35-23-26-12-7-6-8-13-26)18-20-33(27,4)32(29)19-21-34(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25?,28?,29?,30-,31?,32?,33+,34-/m1/s1.

What are the key properties of (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 476.79 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 52934533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).