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

C29H48N2O2 — CID 135446366

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

(NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine (PubChem CID 135446366) has the molecular formula C29H48N2O2 and a molecular weight of 456.72 g/mol. Its IUPAC name is (NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
• PubChem CID: 135446366
• Molecular Formula: C29H48N2O2
• Molecular Weight: 456.72 g/mol
• Exact Mass: 456.37
• IUPAC Name: (NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
• SMILES: CCC(CC[C@@H](C)C1CCC2C3C/C(=N/O)C4=C/C(=N/O)CCC4(C)C3CCC21C)C(C)C
• InChI: InChI=1S/C29H48N2O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31-33)26-16-21(30-32)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,32-33H,7-15,17H2,1-6H3/b30-21+,31-27-/t19-,20?,22?,23?,24?,25?,28?,29?/m1/s1
• InChIKey: KCQSWZLMFYKPDB-KXLPYFMNSA-N
• XLogP: 7.93
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.72
LogP ≤ 5	7.93
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-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine?

The IUPAC name of (NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine (CID 135446366) is (NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine.

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

The canonical SMILES for (NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine is CCC(CC[C@@H](C)C1CCC2C3C/C(=N/O)C4=C/C(=N/O)CCC4(C)C3CCC21C)C(C)C.

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

The InChIKey is KCQSWZLMFYKPDB-KXLPYFMNSA-N. The full InChI is InChI=1S/C29H48N2O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31-33)26-16-21(30-32)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,32-33H,7-15,17H2,1-6H3/b30-21+,31-27-/t19-,20?,22?,23?,24?,25?,28?,29?/m1/s1.

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

(NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine has a molecular weight of 456.72 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine is sourced from PubChem (CID 135446366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).