(10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H48O — CID 58521556

About (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 58521556) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 58521556
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)[C@@H](C)[C@@H](C)/C=C/[C@@H](C)C1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H48O/c1-19(2)22(5)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-23,26-28H,10,12-18H2,1-7H3/b9-8+/t20-,21+,22+,23?,26?,27?,28?,29-,30+/m0/s1
• InChIKey: KSJVIKFGSWGQDT-YGNLXGJLSA-N
• XLogP: 8.26
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	8.26
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 (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 58521556) is (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C)[C@@H](C)[C@@H](C)/C=C/[C@@H](C)C1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is KSJVIKFGSWGQDT-YGNLXGJLSA-N. The full InChI is InChI=1S/C30H48O/c1-19(2)22(5)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-23,26-28H,10,12-18H2,1-7H3/b9-8+/t20-,21+,22+,23?,26?,27?,28?,29-,30+/m0/s1.

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

(10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 424.71 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58521556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).