(NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine

C27H46N2O2 — CID 125031243

About (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine

(NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine (PubChem CID 125031243) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
• PubChem CID: 125031243
• Molecular Formula: C27H46N2O2
• Molecular Weight: 430.68 g/mol
• Exact Mass: 430.36
• IUPAC Name: (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N/O)[C@H]4C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C27H46N2O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29-31)24-15-19(28-30)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24,30-31H,6-16H2,1-5H3/b28-19-,29-25-/t18-,20+,21+,22-,23-,24-,26-,27-/m1/s1
• InChIKey: MXIKNOBYVNLDDR-BTNJHZECSA-N
• XLogP: 7.38
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?

The IUPAC name of (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine (CID 125031243) is (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine.

What is the SMILES notation for (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?

The canonical SMILES for (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N/O)[C@H]4C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?

The InChIKey is MXIKNOBYVNLDDR-BTNJHZECSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29-31)24-15-19(28-30)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24,30-31H,6-16H2,1-5H3/b28-19-,29-25-/t18-,20+,21+,22-,23-,24-,26-,27-/m1/s1.

What are the key properties of (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?

(NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine has a molecular weight of 430.68 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine is sourced from PubChem (CID 125031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).