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

C19H31NO — CID 20835391

IUPAC(NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C/C(=N/O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H31NO/c1-18-9-3-4-16(18)15-6-5-13-12-14(20-21)7-11-19(13,2)17(15)8-10-18/h13,15-17,21H,3-12H2,1-2H3/b20-14+/t13-,15-,16-,17-,18-,19-/m0/s1
InChIKeyJUOKOKWZZXYKBQ-ZJQBXXRCSA-N
MW289.46 g/mol
LogP5.25
Rot. Bonds

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

(NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (PubChem CID 20835391) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
PubChem CID20835391
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C/C(=N/O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H31NO/c1-18-9-3-4-16(18)15-6-5-13-12-14(20-21)7-11-19(13,2)17(15)8-10-18/h13,15-17,21H,3-12H2,1-2H3/b20-14+/t13-,15-,16-,17-,18-,19-/m0/s1
InChIKeyJUOKOKWZZXYKBQ-ZJQBXXRCSA-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 (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine (CID 20835391) is (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C/C(=N/O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
The InChIKey is JUOKOKWZZXYKBQ-ZJQBXXRCSA-N. The full InChI is InChI=1S/C19H31NO/c1-18-9-3-4-16(18)15-6-5-13-12-14(20-21)7-11-19(13,2)17(15)8-10-18/h13,15-17,21H,3-12H2,1-2H3/b20-14+/t13-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine?
(NE)-N-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine is sourced from PubChem (CID 20835391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).