(8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C33H42O4 — CID 58115426

About (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 58115426) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 58115426
• Molecular Formula: C33H42O4
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.31
• IUPAC Name: (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: COCCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)CCc4ccccc4)CC(=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C33H42O4/c1-33-17-15-27-28(14-12-23-20-30(35)24(16-18-37-2)19-29(23)27)32(33)25(21-31(33)36)9-6-10-26(34)13-11-22-7-4-3-5-8-22/h3-5,7-8,19-20,25,27-28,32,35H,6,9-18,21H2,1-2H3/t25-,27+,28-,32+,33-/m1/s1
• InChIKey: SNACCDJBHQULOO-DXUDAVKDSA-N
• XLogP: 6.60
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 58115426) is (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COCCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@H](CCCC(=O)CCc4ccccc4)CC(=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is SNACCDJBHQULOO-DXUDAVKDSA-N. The full InChI is InChI=1S/C33H42O4/c1-33-17-15-27-28(14-12-23-20-30(35)24(16-18-37-2)19-29(23)27)32(33)25(21-31(33)36)9-6-10-26(34)13-11-22-7-4-3-5-8-22/h3-5,7-8,19-20,25,27-28,32,35H,6,9-18,21H2,1-2H3/t25-,27+,28-,32+,33-/m1/s1.

What are the key properties of (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 502.70 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 58115426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).