4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol

C28H44N2O2 — CID 57278660

About 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol

4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol (PubChem CID 57278660) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol
• PubChem CID: 57278660
• Molecular Formula: C28H44N2O2
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.34
• IUPAC Name: 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol
• SMILES: CCC[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)C(=NN(C)C)[C@H](CCCCO)C[C@H]3[C@H]12
• InChI: InChI=1S/C28H44N2O2/c1-6-9-19-16-21-17-22(32-5)11-12-23(21)24-13-14-28(2)25(26(19)24)18-20(10-7-8-15-31)27(28)29-30(3)4/h11-12,17,19-20,24-26,31H,6-10,13-16,18H2,1-5H3/t19-,20-,24-,25+,26-,28+/m1/s1
• InChIKey: ARISPWYAPDDRQJ-ZQJBABNQSA-N
• XLogP: 5.88
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol?

The IUPAC name of 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol (CID 57278660) is 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol.

What is the SMILES notation for 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol?

The canonical SMILES for 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol is CCC[C@@H]1Cc2cc(OC)ccc2[C@H]2CC[C@]3(C)C(=NN(C)C)[C@H](CCCCO)C[C@H]3[C@H]12.

What is the InChIKey of 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol?

The InChIKey is ARISPWYAPDDRQJ-ZQJBABNQSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-6-9-19-16-21-17-22(32-5)11-12-23(21)24-13-14-28(2)25(26(19)24)18-20(10-7-8-15-31)27(28)29-30(3)4/h11-12,17,19-20,24-26,31H,6-10,13-16,18H2,1-5H3/t19-,20-,24-,25+,26-,28+/m1/s1.

What are the key properties of 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol?

4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol has a molecular weight of 440.67 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R,8R,9S,13S,14S,16R)-17-(dimethylhydrazinylidene)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]butan-1-ol is sourced from PubChem (CID 57278660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).