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

C25H39NO2 — CID 143591346

IUPAC5b,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
SMILESCC1C(N=O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC21
InChIInChI=1S/C25H39NO2/c1-16-18-8-12-24(3)19-9-14-25(15-27)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)26-28/h15-22H,4-14H2,1-3H3
InChIKeyGEJUOPRJPKEQQQ-UHFFFAOYSA-N
MW385.59 g/mol
LogP6.40
Rot. Bonds2

About 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

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 (PubChem CID 143591346) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5b,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
PubChem CID143591346
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name5b,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
SMILESCC1C(N=O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC21
InChIInChI=1S/C25H39NO2/c1-16-18-8-12-24(3)19-9-14-25(15-27)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)26-28/h15-22H,4-14H2,1-3H3
InChIKeyGEJUOPRJPKEQQQ-UHFFFAOYSA-N
XLogP6.40
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
[(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
(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 145361762
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
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
(3a-formyl-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate;1-(4-methoxyphenyl)-N-methylmethanamine;prop-1-ene
CID 145477782
[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
3a-ethyl-5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 145495276
5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene
CID 144917568

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(N=O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC21.
What is the InChIKey of 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?
The InChIKey is GEJUOPRJPKEQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-16-18-8-12-24(3)19-9-14-25(15-27)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)26-28/h15-22H,4-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 385.59 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143591346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).