(5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C33H54O6 — CID 154790364

About (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154790364) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 154790364
• Molecular Formula: C33H54O6
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.39
• IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: COC(OC)C(CC(=O)C(O)C(C)(C)OC)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C33H54O6/c1-29(2)25-12-11-23-22(31(25,5)16-15-26(29)35)14-18-32(6)21(13-17-33(23,32)7)20(28(37-8)38-9)19-24(34)27(36)30(3,4)39-10/h11,20-22,25,27-28,36H,12-19H2,1-10H3/t20?,21-,22-,25-,27?,31+,32-,33+/m0/s1
• InChIKey: AFCYWZPQVMRZHS-FAHGUKDNSA-N
• XLogP: 6.14
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 154790364) is (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is COC(OC)C(CC(=O)C(O)C(C)(C)OC)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.

What is the InChIKey of (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is AFCYWZPQVMRZHS-FAHGUKDNSA-N. The full InChI is InChI=1S/C33H54O6/c1-29(2)25-12-11-23-22(31(25,5)16-15-26(29)35)14-18-32(6)21(13-17-33(23,32)7)20(28(37-8)38-9)19-24(34)27(36)30(3,4)39-10/h11,20-22,25,27-28,36H,12-19H2,1-10H3/t20?,21-,22-,25-,27?,31+,32-,33+/m0/s1.

What are the key properties of (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

(5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 546.79 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154790364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).