(5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C33H49Cl — CID 162806165

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

(5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 162806165) has the molecular formula C33H49Cl and a molecular weight of 481.21 g/mol. Its IUPAC name is (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 162806165
• Molecular Formula: C33H49Cl
• Molecular Weight: 481.21 g/mol
• Exact Mass: 480.35
• IUPAC Name: (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C33H49Cl/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-25-21-24(26-11-6-7-12-31(26)34)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-7,11-12,17,22-23,25,27-30H,8-10,13-16,18-21H2,1-5H3/t23-,25-,27-,28+,29-,30+,32+,33-/m1/s1
• InChIKey: BQBVZUDGVJUZTI-JUBOTHDPSA-N
• XLogP: 10.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.21
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

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

The IUPAC name of (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 162806165) is (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(c5ccccc5Cl)=CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is BQBVZUDGVJUZTI-JUBOTHDPSA-N. The full InChI is InChI=1S/C33H49Cl/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-25-21-24(26-11-6-7-12-31(26)34)17-19-32(25,4)30(27)18-20-33(28,29)5/h6-7,11-12,17,22-23,25,27-30H,8-10,13-16,18-21H2,1-5H3/t23-,25-,27-,28+,29-,30+,32+,33-/m1/s1.

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

(5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 481.21 g/mol, XLogP of 10.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,9S,10S,13R,14R,17S)-3-(2-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 162806165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).