(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine

C25H31N3O2 — CID 135436267

IUPAC(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESC[C@]12CC/C(=N\O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=N/O)/C(=C/c3ccncc3)C[C@@H]12
InChIInChI=1S/C25H31N3O2/c1-24-9-5-19(27-29)15-18(24)3-4-20-21(24)6-10-25(2)22(20)14-17(23(25)28-30)13-16-7-11-26-12-8-16/h7-8,11-13,15,20-22,29-30H,3-6,9-10,14H2,1-2H3/b17-13+,27-19+,28-23+/t20-,21+,22+,24+,25+/m1/s1
InChIKeyXFNNZVHRRXGRCM-QSWWXAKASA-N
MW405.54 g/mol
LogP5.70
Rot. Bonds1

About (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine

(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine (PubChem CID 135436267) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
PubChem CID135436267
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESC[C@]12CC/C(=N\O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=N/O)/C(=C/c3ccncc3)C[C@@H]12
InChIInChI=1S/C25H31N3O2/c1-24-9-5-19(27-29)15-18(24)3-4-20-21(24)6-10-25(2)22(20)14-17(23(25)28-30)13-16-7-11-26-12-8-16/h7-8,11-13,15,20-22,29-30H,3-6,9-10,14H2,1-2H3/b17-13+,27-19+,28-23+/t20-,21+,22+,24+,25+/m1/s1
InChIKeyXFNNZVHRRXGRCM-QSWWXAKASA-N
XLogP5.70
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 71366929
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
(NE)-N-[(10R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 143857905
(8S,9S,10R,13S,14S,17S)-N-tert-butyl-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 141290382
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
N-[(8R,9S,10R,13S,14S)-17-[5-(difluoromethyl)-3-pyridinyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 162172489
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 139065402
[[3-(carbamoylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 4662654
(E)-[(3Z,8R,9S,10R,13S,14R)-3-hydrazinylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 172962766
(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5472144

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine (CID 135436267) is (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine is C[C@]12CC/C(=N\O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=N/O)/C(=C/c3ccncc3)C[C@@H]12.
What is the InChIKey of (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The InChIKey is XFNNZVHRRXGRCM-QSWWXAKASA-N. The full InChI is InChI=1S/C25H31N3O2/c1-24-9-5-19(27-29)15-18(24)3-4-20-21(24)6-10-25(2)22(20)14-17(23(25)28-30)13-16-7-11-26-12-8-16/h7-8,11-13,15,20-22,29-30H,3-6,9-10,14H2,1-2H3/b17-13+,27-19+,28-23+/t20-,21+,22+,24+,25+/m1/s1.
What are the key properties of (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine has a molecular weight of 405.54 g/mol, XLogP of 5.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine is sourced from PubChem (CID 135436267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).