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

C27H46N2O2 — CID 134883181

IUPAC(NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\[N+](=O)[O-])[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28-29(30)31)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h18-24H,6-17H2,1-5H3/b28-25+/t19?,20-,21+,22-,23-,24+,26+,27+/m0/s1
InChIKeyBDIBIGFBGXXOEH-PHGCGUDTSA-N
MW430.68 g/mol
LogP7.74
Rot. Bonds6

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

(NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide (PubChem CID 134883181) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide
PubChem CID134883181
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name(NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\[N+](=O)[O-])[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28-29(30)31)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h18-24H,6-17H2,1-5H3/b28-25+/t19?,20-,21+,22-,23-,24+,26+,27+/m0/s1
InChIKeyBDIBIGFBGXXOEH-PHGCGUDTSA-N
XLogP7.74
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(NE)-N-[(5R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ylidene]nitramide
CID 125032667
N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide
CID 4301690
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
2,16-dimethyl-15-(6-methylheptan-2-yl)-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
CID 629119
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99571721
(2E)-2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile
CID 20835550
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(8R,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 126968866
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide?
The IUPAC name of (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide (CID 134883181) is (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide?
The canonical SMILES for (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\[N+](=O)[O-])[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide?
The InChIKey is BDIBIGFBGXXOEH-PHGCGUDTSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28-29(30)31)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h18-24H,6-17H2,1-5H3/b28-25+/t19?,20-,21+,22-,23-,24+,26+,27+/m0/s1.
What are the key properties of (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide?
(NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide has a molecular weight of 430.68 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]nitramide is sourced from PubChem (CID 134883181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).