(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H43NO4 — CID 129304708

About (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304708) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129304708
• Molecular Formula: C34H43NO4
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.32
• IUPAC Name: (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: COC1CN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)OC)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)C1
• InChI: InChI=1S/C34H43NO4/c1-32(2,39-5)16-17-34(37)15-14-30-28-12-8-23-18-25(36)11-13-27(23)31(28)29(19-33(30,34)3)22-6-9-24(10-7-22)35-20-26(21-35)38-4/h6-7,9-10,18,26,28-30,37H,8,11-15,19-21H2,1-5H3/t28-,29+,30-,33-,34+/m0/s1
• InChIKey: HWYZPFRAFYMXDY-GAXVQCDJSA-N
• XLogP: 5.58
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304708) is (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is COC1CN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)OC)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)C1.

What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is HWYZPFRAFYMXDY-GAXVQCDJSA-N. The full InChI is InChI=1S/C34H43NO4/c1-32(2,39-5)16-17-34(37)15-14-30-28-12-8-23-18-25(36)11-13-27(23)31(28)29(19-33(30,34)3)22-6-9-24(10-7-22)35-20-26(21-35)38-4/h6-7,9-10,18,26,28-30,37H,8,11-15,19-21H2,1-5H3/t28-,29+,30-,33-,34+/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 529.72 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(3-methoxyazetidin-1-yl)phenyl]-17-(3-methoxy-3-methylbut-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).