(NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene

C28H46N2O2 — CID 143591407

IUPAC(NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene
SMILESC=CC.CC1C(N=O)CCC2(C)C1CCC1(C)C3CCC4(/C=N/O)CCCC4C3CCC21
InChIInChI=1S/C25H40N2O2.C3H6/c1-16-18-8-12-24(3)19-9-14-25(15-26-28)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27-29;1-3-2/h15-22,28H,4-14H2,1-3H3;3H,1H2,2H3/b26-15+;
InChIKeyNWNHILXNNGYOQH-UUXIZDQESA-N
MW442.69 g/mol
LogP7.85
Rot. Bonds2

About (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene

(NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene (PubChem CID 143591407) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene.

Molecular Properties

Compound Name(NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene
PubChem CID143591407
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name(NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene
SMILESC=CC.CC1C(N=O)CCC2(C)C1CCC1(C)C3CCC4(/C=N/O)CCCC4C3CCC21
InChIInChI=1S/C25H40N2O2.C3H6/c1-16-18-8-12-24(3)19-9-14-25(15-26-28)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27-29;1-3-2/h15-22,28H,4-14H2,1-3H3;3H,1H2,2H3/b26-15+;
InChIKeyNWNHILXNNGYOQH-UUXIZDQESA-N
XLogP7.85
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene with MolForge

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Related Compounds

5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 143591346
3a-(1-methoxybutoxymethyl)-5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene;ethane;prop-1-ene
CID 143591415
3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527
[(5aR,13bR)-5a,5b,8,11a-tetramethyl-9-nitroso-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methanol;ethane
CID 144524682
(5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methanol;prop-1-ene
CID 143591302
[3a-(cyclopropylidenemethyl)-5b,8,8,11a-tetramethyl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ylidene]methanone;prop-1-ene
CID 145170721
(11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol
CID 144553365
5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne
CID 145280151
[5b,8,11a-trimethyl-3a-[(2-methyl-1-piperidin-1-ylpropan-2-yl)carbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;prop-1-ene
CID 145237913
methyl 9-acetyloxy-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 142184876
ethane;9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;prop-1-ene
CID 142271880
3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 144553370

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene?
The IUPAC name of (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene (CID 143591407) is (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene.
What is the SMILES notation for (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene?
The canonical SMILES for (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene is C=CC.CC1C(N=O)CCC2(C)C1CCC1(C)C3CCC4(/C=N/O)CCCC4C3CCC21.
What is the InChIKey of (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene?
The InChIKey is NWNHILXNNGYOQH-UUXIZDQESA-N. The full InChI is InChI=1S/C25H40N2O2.C3H6/c1-16-18-8-12-24(3)19-9-14-25(15-26-28)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27-29;1-3-2/h15-22,28H,4-14H2,1-3H3;3H,1H2,2H3/b26-15+;.
What are the key properties of (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene?
(NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene has a molecular weight of 442.69 g/mol, XLogP of 7.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene is sourced from PubChem (CID 143591407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).