(3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C38H56N2O2 — CID 125113330

About (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 125113330) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 125113330
• Molecular Formula: C38H56N2O2
• Molecular Weight: 572.88 g/mol
• Exact Mass: 572.43
• IUPAC Name: (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C3\CC[C@@H]4[C@@H]5CCC6=C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC[C@@H]12
• InChI: InChI=1S/C38H56N2O2/c1-35-17-13-25(41)21-23(35)5-7-27-29-9-11-33(37(29,3)19-15-31(27)35)39-40-34-12-10-30-28-8-6-24-22-26(42)14-18-36(24,2)32(28)16-20-38(30,34)4/h5,22,25-32,41-42H,6-21H2,1-4H3/b39-33-,40-34-/t25-,26-,27-,28+,29+,30-,31-,32+,35+,36+,37+,38+/m1/s1
• InChIKey: ARBKTKAUJNRJQD-BCXRPBEOSA-N
• XLogP: 8.43
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.88
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 125113330) is (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C3\CC[C@@H]4[C@@H]5CCC6=C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC[C@@H]12.

What is the InChIKey of (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is ARBKTKAUJNRJQD-BCXRPBEOSA-N. The full InChI is InChI=1S/C38H56N2O2/c1-35-17-13-25(41)21-23(35)5-7-27-29-9-11-33(37(29,3)19-15-31(27)35)39-40-34-12-10-30-28-8-6-24-22-26(42)14-18-36(24,2)32(28)16-20-38(30,34)4/h5,22,25-32,41-42H,6-21H2,1-4H3/b39-33-,40-34-/t25-,26-,27-,28+,29+,30-,31-,32+,35+,36+,37+,38+/m1/s1.

What are the key properties of (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 572.88 g/mol, XLogP of 8.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 125113330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).