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

C25H33N3O — CID 177412988

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

(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 177412988) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 177412988
• Molecular Formula: C25H33N3O
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.26
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-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=C/c3cccnc3)CC[C@@H]12
• InChI: InChI=1S/C25H33N3O/c1-24-11-9-19(29)14-18(24)5-6-20-21-7-8-23(25(21,2)12-10-22(20)24)28-27-16-17-4-3-13-26-15-17/h3-5,13,15-16,19-22,29H,6-12,14H2,1-2H3/b27-16+,28-23+/t19-,20-,21-,22-,24-,25-/m0/s1
• InChIKey: BCLCTFGXCAWEOZ-LOIBYUIYSA-N
• XLogP: 5.18
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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 (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 177412988) is (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-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=C/c3cccnc3)CC[C@@H]12.

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

The InChIKey is BCLCTFGXCAWEOZ-LOIBYUIYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-24-11-9-19(29)14-18(24)5-6-20-21-7-8-23(25(21,2)12-10-22(20)24)28-27-16-17-4-3-13-26-15-17/h3-5,13,15-16,19-22,29H,6-12,14H2,1-2H3/b27-16+,28-23+/t19-,20-,21-,22-,24-,25-/m0/s1.

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

(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 391.56 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 177412988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).