(3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C25H35N3O — CID 72696629

About (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 72696629) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 72696629
• Molecular Formula: C25H35N3O
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.28
• IUPAC Name: (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: C[C@]12CC/C(=N\N)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1
• InChI: InChI=1S/C25H35N3O/c1-23-11-8-18(28-26)15-17(23)6-7-20-21(23)9-12-24(2)22(20)10-13-25(24,29)16-19-5-3-4-14-27-19/h3-5,14-15,20-22,29H,6-13,16,26H2,1-2H3/b28-18+/t20-,21+,22+,23+,24+,25-/m1/s1
• InChIKey: YCOMVAIDIIQVJG-JSDOYMQCSA-N
• XLogP: 4.63
• TPSA: 71.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 72696629) is (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC/C(=N\N)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)Cc1ccccn1.

What is the InChIKey of (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is YCOMVAIDIIQVJG-JSDOYMQCSA-N. The full InChI is InChI=1S/C25H35N3O/c1-23-11-8-18(28-26)15-17(23)6-7-20-21(23)9-12-24(2)22(20)10-13-25(24,29)16-19-5-3-4-14-27-19/h3-5,14-15,20-22,29H,6-13,16,26H2,1-2H3/b28-18+/t20-,21+,22+,23+,24+,25-/m1/s1.

What are the key properties of (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?

(3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 393.58 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,8R,9S,10R,13S,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 72696629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).