benzyl 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

C32H46O2 — CID 126587635

IUPACbenzyl 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
SMILESCC1CCCC2(C)C1CCC1(C)C3CCC4(C(=O)OCc5ccccc5)CCCC4C3CCC21
InChIInChI=1S/C32H46O2/c1-22-9-7-17-30(2)25(22)15-19-31(3)26-16-20-32(29(33)34-21-23-10-5-4-6-11-23)18-8-12-27(32)24(26)13-14-28(30)31/h4-6,10-11,22,24-28H,7-9,12-21H2,1-3H3
InChIKeyMMSTXIQHEBNJPY-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.20
Rot. Bonds3

About benzyl 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

benzyl 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 (PubChem CID 126587635) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is benzyl 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID126587635
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Namebenzyl 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
SMILESCC1CCCC2(C)C1CCC1(C)C3CCC4(C(=O)OCc5ccccc5)CCCC4C3CCC21
InChIInChI=1S/C32H46O2/c1-22-9-7-17-30(2)25(22)15-19-31(3)26-16-20-32(29(33)34-21-23-10-5-4-6-11-23)18-8-12-27(32)24(26)13-14-28(30)31/h4-6,10-11,22,24-28H,7-9,12-21H2,1-3H3
InChIKeyMMSTXIQHEBNJPY-UHFFFAOYSA-N
XLogP8.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl 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 with MolForge

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Related Compounds

benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
benzyl (7aR,11bS,13bR)-9-hydroxy-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]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane
CID 144681885
benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 144681853
(5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 126598741
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-carboxylic acid;oxiran-2-ylmethyl butanoate
CID 144917756
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
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90338165
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzoic acid;N-[[3-(2,2-dimethylpropyl)phenyl]methyl]-9-hydroxy-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]chrysene-3a-carboxamide;formamide;prop-1-ene
CID 145494941
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467

Frequently Asked Questions

What is the IUPAC name of benzyl 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?
The IUPAC name of benzyl 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 126587635) is benzyl 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.
What is the SMILES notation for benzyl 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?
The canonical SMILES for benzyl 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 is CC1CCCC2(C)C1CCC1(C)C3CCC4(C(=O)OCc5ccccc5)CCCC4C3CCC21.
What is the InChIKey of benzyl 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?
The InChIKey is MMSTXIQHEBNJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-22-9-7-17-30(2)25(22)15-19-31(3)26-16-20-32(29(33)34-21-23-10-5-4-6-11-23)18-8-12-27(32)24(26)13-14-28(30)31/h4-6,10-11,22,24-28H,7-9,12-21H2,1-3H3.
What are the key properties of benzyl 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?
benzyl 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 has a molecular weight of 462.72 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 is sourced from PubChem (CID 126587635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).