(11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H37NO4 — CID 10161883

About (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10161883) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 10161883
• Molecular Formula: C29H37NO4
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.27
• IUPAC Name: (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)OC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)CC21C
• InChI: InChI=1S/C29H37NO4/c1-18(2)34-17-29(32)13-12-26-24-10-8-21-14-22(31)9-11-23(21)27(24)25(15-28(26,29)3)20-6-4-19(5-7-20)16-30-33/h4-7,14,16,18,24-26,32-33H,8-13,15,17H2,1-3H3/b30-16+/t24?,25-,26?,28?,29-/m1/s1
• InChIKey: IKZYMYGJUMLZJG-JEJLZLTGSA-N
• XLogP: 5.55
• TPSA: 79.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 10161883) is (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)OC[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)CC21C.

What is the InChIKey of (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is IKZYMYGJUMLZJG-JEJLZLTGSA-N. The full InChI is InChI=1S/C29H37NO4/c1-18(2)34-17-29(32)13-12-26-24-10-8-21-14-22(31)9-11-23(21)27(24)25(15-28(26,29)3)20-6-4-19(5-7-20)16-30-33/h4-7,14,16,18,24-26,32-33H,8-13,15,17H2,1-3H3/b30-16+/t24?,25-,26?,28?,29-/m1/s1.

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

(11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 463.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-(propan-2-yloxymethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10161883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).