(3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H35NO2 — CID 10783733

About (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 10783733) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 10783733
• Molecular Formula: C22H35NO2
• Molecular Weight: 345.53 g/mol
• Exact Mass: 345.27
• IUPAC Name: (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C/C(CC1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)=N\O
• InChI: InChI=1S/C22H35NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h4,15,17-20,24-25H,5-13H2,1-3H3/b23-14+/t15?,17-,18-,19-,20-,21-,22+/m0/s1
• InChIKey: MUYJXNKCXMCFMU-QKKGBLPSSA-N
• XLogP: 5.17
• TPSA: 52.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 10783733) is (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C(CC1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)=N\O.

What is the InChIKey of (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is MUYJXNKCXMCFMU-QKKGBLPSSA-N. The full InChI is InChI=1S/C22H35NO2/c1-14(23-25)12-15-5-7-19-18-6-4-16-13-17(24)8-10-21(16,2)20(18)9-11-22(15,19)3/h4,15,17-20,24-25H,5-13H2,1-3H3/b23-14+/t15?,17-,18-,19-,20-,21-,22+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 345.53 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S)-17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10783733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).