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

C20H31NO — CID 59576725

IUPAC(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
SMILESCC1CCC2(C)C(=CCC3C2CCC2(C)/C(=N/O)CCC32)C1
InChIInChI=1S/C20H31NO/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21-22)20(16,3)11-9-17(15)19/h4,13,15-17,22H,5-12H2,1-3H3/b21-18+
InChIKeyOPUMJXJDOAOUIW-DYTRJAOYSA-N
MW301.47 g/mol
LogP5.42
Rot. Bonds

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

(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine (PubChem CID 59576725) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
PubChem CID59576725
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
SMILESCC1CCC2(C)C(=CCC3C2CCC2(C)/C(=N/O)CCC32)C1
InChIInChI=1S/C20H31NO/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21-22)20(16,3)11-9-17(15)19/h4,13,15-17,22H,5-12H2,1-3H3/b21-18+
InChIKeyOPUMJXJDOAOUIW-DYTRJAOYSA-N
XLogP5.42
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(3S,8R,10R,13S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139332931
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 59576731
[(8R,9R,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 173104901
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 59576727
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 54023904
(E,3R,8R,9S,10R,13S,14S)-N,3-dimethoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 91741629

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine (CID 59576725) is (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine is CC1CCC2(C)C(=CCC3C2CCC2(C)/C(=N/O)CCC32)C1.
What is the InChIKey of (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
The InChIKey is OPUMJXJDOAOUIW-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21-22)20(16,3)11-9-17(15)19/h4,13,15-17,22H,5-12H2,1-3H3/b21-18+.
What are the key properties of (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine?
(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine has a molecular weight of 301.47 g/mol, XLogP of 5.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine is sourced from PubChem (CID 59576725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).