(5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C32H52O — CID 162936084

About (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162936084) has the molecular formula C32H52O and a molecular weight of 452.77 g/mol. Its IUPAC name is (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162936084
• Molecular Formula: C32H52O
• Molecular Weight: 452.77 g/mol
• Exact Mass: 452.40
• IUPAC Name: (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(=CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)(C)C
• InChI: InChI=1S/C32H52O/c1-21(11-12-22(2)28(3,4)5)23-15-19-32(10)25-13-14-26-29(6,7)27(33)17-18-30(26,8)24(25)16-20-31(23,32)9/h12,16,21,23,25-26H,11,13-15,17-20H2,1-10H3/t21-,23-,25+,26-,30+,31-,32+/m1/s1
• InChIKey: TTWBOFXFIFTVOA-PGMZRGCSSA-N
• XLogP: 9.18
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.77
LogP ≤ 5	9.18
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 (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162936084) is (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(=CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)(C)C.

What is the InChIKey of (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is TTWBOFXFIFTVOA-PGMZRGCSSA-N. The full InChI is InChI=1S/C32H52O/c1-21(11-12-22(2)28(3,4)5)23-15-19-32(10)25-13-14-26-29(6,7)27(33)17-18-30(26,8)24(25)16-20-31(23,32)9/h12,16,21,23,25-26H,11,13-15,17-20H2,1-10H3/t21-,23-,25+,26-,30+,31-,32+/m1/s1.

What are the key properties of (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

(5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 452.77 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,6,6-trimethylhept-4-en-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162936084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).