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

C28H44O4 — CID 142184876

IUPACmethyl 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
SMILESCOC(=O)C12CCCC1C1CCC3C4(C)CCC(OC(C)=O)C(C)C4CCC3(C)C1CC2
InChIInChI=1S/C28H44O4/c1-17-20-10-14-27(4)21-11-16-28(25(30)31-5)13-6-7-22(28)19(21)8-9-24(27)26(20,3)15-12-23(17)32-18(2)29/h17,19-24H,6-16H2,1-5H3
InChIKeyHPQQNPLCJLYMBB-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.17
Rot. Bonds2

About 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

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 (PubChem CID 142184876) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID142184876
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Namemethyl 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
SMILESCOC(=O)C12CCCC1C1CCC3C4(C)CCC(OC(C)=O)C(C)C4CCC3(C)C1CC2
InChIInChI=1S/C28H44O4/c1-17-20-10-14-27(4)21-11-16-28(25(30)31-5)13-6-7-22(28)19(21)8-9-24(27)26(20,3)15-12-23(17)32-18(2)29/h17,19-24H,6-16H2,1-5H3
InChIKeyHPQQNPLCJLYMBB-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(3aS,5bS,8R,9S,11aS)-9-acetyloxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144852155
[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
[5b,8,11a-trimethyl-3a-(2-pyrrolidin-1-ylethylamino)-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-acetyl-2-methylcyclobutane-1-carboxylate
CID 145361769
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
[(13aR)-3a,13a-diethyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 143549756
[1,4a,10b-trimethyl-7-(3-methylbutan-2-yl)-8-[2-(4-methylpiperazin-1-yl)ethyl]-8-(2-oxoethyl)-2,3,4,4b,5,6,6a,7,9,10,10a,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
CID 123865314
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
[(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 124911001
[(5R,8S,9R,10S,13S,14R,16R,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 124911003
4-[[5b,8,11a-trimethyl-3a-[(5-phenyl-1H-imidazol-2-yl)methylcarbamoyl]-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid;propane;prop-1-ene
CID 145242343
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
(3a-carbonochloridoyl-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl) acetate
CID 134255227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CCCC1C1CCC3C4(C)CCC(OC(C)=O)C(C)C4CCC3(C)C1CC2.
What is the InChIKey of 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?
The InChIKey is HPQQNPLCJLYMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-17-20-10-14-27(4)21-11-16-28(25(30)31-5)13-6-7-22(28)19(21)8-9-24(27)26(20,3)15-12-23(17)32-18(2)29/h17,19-24H,6-16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 444.66 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142184876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).