(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C31H46 — CID 169079641

About (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 169079641) has the molecular formula C31H46 and a molecular weight of 418.71 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 169079641
• Molecular Formula: C31H46
• Molecular Weight: 418.71 g/mol
• Exact Mass: 418.36
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: Cc1ccccc1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H46/c1-21-16-18-30(4)25(20-21)12-13-26-28-15-14-27(31(28,5)19-17-29(26)30)23(3)10-11-24-9-7-6-8-22(24)2/h6-9,12,21,23,26-29H,10-11,13-20H2,1-5H3/t21-,23+,26-,27+,28-,29-,30-,31+/m0/s1
• InChIKey: DDNYHZBOIPHWLN-XQNDRCPMSA-N
• XLogP: 8.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.71
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 169079641) is (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is Cc1ccccc1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is DDNYHZBOIPHWLN-XQNDRCPMSA-N. The full InChI is InChI=1S/C31H46/c1-21-16-18-30(4)25(20-21)12-13-26-28-15-14-27(31(28,5)19-17-29(26)30)23(3)10-11-24-9-7-6-8-22(24)2/h6-9,12,21,23,26-29H,10-11,13-20H2,1-5H3/t21-,23+,26-,27+,28-,29-,30-,31+/m0/s1.

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

(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 418.71 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-4-(2-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 169079641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).