N-[(5R,8R,9S,10S,13S,14S)-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 11876498

IUPACN-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12
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/t13-,14+,15+,16+,18+,19+/m1/s1
InChIKeyXPZHAZFQUFNMAU-HKQXQEGQSA-N
MW289.46 g/mol
LogP5.25
Rot. Bonds

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

N-[(5R,8R,9S,10S,13S,14S)-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 11876498) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is N-[(5R,8R,9S,10S,13S,14S)-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 NameN-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
PubChem CID11876498
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC NameN-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12
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/t13-,14+,15+,16+,18+,19+/m1/s1
InChIKeyXPZHAZFQUFNMAU-HKQXQEGQSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,8R,9S,10S,13S,14S)-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 N-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine (CID 11876498) is N-[(5R,8R,9S,10S,13S,14S)-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 N-[(5R,8R,9S,10S,13S,14S)-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 N-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12.
What is the InChIKey of N-[(5R,8R,9S,10S,13S,14S)-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-HKQXQEGQSA-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/t13-,14+,15+,16+,18+,19+/m1/s1.
What are the key properties of N-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
N-[(5R,8R,9S,10S,13S,14S)-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 N-[(5R,8R,9S,10S,13S,14S)-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 11876498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).