(NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine

C19H29NO — CID 139060514

About (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine

(NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine (PubChem CID 139060514) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
• PubChem CID: 139060514
• Molecular Formula: C19H29NO
• Molecular Weight: 287.45 g/mol
• Exact Mass: 287.22
• IUPAC Name: (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
• SMILES: C[C@]12CCC=C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
• InChI: InChI=1S/C19H29NO/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20-21)19(15,2)12-10-16(14)18/h3,5,13-16,21H,4,6-12H2,1-2H3/b20-17+/t13-,14+,15+,16+,18+,19+/m1/s1
• InChIKey: MSYBFRQYUPRCAZ-JYOSKFQKSA-N
• XLogP: 5.03
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	287.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

The IUPAC name of (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine (CID 139060514) is (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine is C[C@]12CCC=C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12.

What is the InChIKey of (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

The InChIKey is MSYBFRQYUPRCAZ-JYOSKFQKSA-N. The full InChI is InChI=1S/C19H29NO/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20-21)19(15,2)12-10-16(14)18/h3,5,13-16,21H,4,6-12H2,1-2H3/b20-17+/t13-,14+,15+,16+,18+,19+/m1/s1.

What are the key properties of (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?

(NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine has a molecular weight of 287.45 g/mol, XLogP of 5.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine is sourced from PubChem (CID 139060514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).