(NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine

C19H31NO — CID 5345769

IUPAC(NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
SMILESCC12CCC3C(CCC4CCCCC43C)C1CC/C2=N\O
InChIInChI=1S/C19H31NO/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/h13-16,21H,3-12H2,1-2H3/b20-17+
InChIKeyXPZHAZFQUFNMAU-LVZFUZTISA-N
MW289.46 g/mol
LogP5.25
Rot. Bonds

About (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine

(NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine (PubChem CID 5345769) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
PubChem CID5345769
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
SMILESCC12CCC3C(CCC4CCCCC43C)C1CC/C2=N\O
InChIInChI=1S/C19H31NO/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/h13-16,21H,3-12H2,1-2H3/b20-17+
InChIKeyXPZHAZFQUFNMAU-LVZFUZTISA-N
XLogP5.25
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine (CID 5345769) is (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine is CC12CCC3C(CCC4CCCCC43C)C1CC/C2=N\O.
What is the InChIKey of (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
The InChIKey is XPZHAZFQUFNMAU-LVZFUZTISA-N. The full InChI is InChI=1S/C19H31NO/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/h13-16,21H,3-12H2,1-2H3/b20-17+.
What are the key properties of (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
(NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine has a molecular weight of 289.46 g/mol, XLogP of 5.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine is sourced from PubChem (CID 5345769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).