(11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H31NO3 — CID 10476398

About (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 10476398) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 10476398
• Molecular Formula: C26H31NO3
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.23
• IUPAC Name: (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CO[C@H]1CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C
• InChI: InChI=1S/C26H31NO3/c1-26-14-22(17-5-3-16(4-6-17)15-27-29)25-20-10-8-19(28)13-18(20)7-9-21(25)23(26)11-12-24(26)30-2/h3-6,13,15,21-24,29H,7-12,14H2,1-2H3/b27-15+/t21?,22-,23?,24+,26+/m1/s1
• InChIKey: WQKMNGLZSARPDI-RYNPARSHSA-N
• XLogP: 5.41
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 10476398) is (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CO[C@H]1CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C.

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

The InChIKey is WQKMNGLZSARPDI-RYNPARSHSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26-14-22(17-5-3-16(4-6-17)15-27-29)25-20-10-8-19(28)13-18(20)7-9-21(25)23(26)11-12-24(26)30-2/h3-6,13,15,21-24,29H,7-12,14H2,1-2H3/b27-15+/t21?,22-,23?,24+,26+/m1/s1.

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

(11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 405.54 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10476398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).