9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid

C30H46O6 — CID 123962773

IUPAC9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C(=O)O)CCC4(C(=O)O)CCC23C)C1(C)C
InChIInChI=1S/C30H46O6/c1-17(31)36-22-11-12-27(4)20(26(22,2)3)10-13-29(6)21(27)8-7-19-23-18(24(32)33)9-14-30(23,25(34)35)16-15-28(19,29)5/h18-23H,7-16H2,1-6H3,(H,32,33)(H,34,35)
InChIKeyWTAPRSIHWXLOMQ-UHFFFAOYSA-N
MW502.69 g/mol
LogP6.17
Rot. Bonds3

About 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid

9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid (PubChem CID 123962773) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid.

Molecular Properties

Compound Name9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid
PubChem CID123962773
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C(=O)O)CCC4(C(=O)O)CCC23C)C1(C)C
InChIInChI=1S/C30H46O6/c1-17(31)36-22-11-12-27(4)20(26(22,2)3)10-13-29(6)21(27)8-7-19-23-18(24(32)33)9-14-30(23,25(34)35)16-15-28(19,29)5/h18-23H,7-16H2,1-6H3,(H,32,33)(H,34,35)
InChIKeyWTAPRSIHWXLOMQ-UHFFFAOYSA-N
XLogP6.17
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,9R,11aR,11bS,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 51448989
(1R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162961906
methyl (1R,3aR,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124904793
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carbamoyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 58706260
methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-1-(3-fluoroprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 11203368
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxypropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 10415328
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(2-ethoxyacetyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 58521186
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
(1R,3aS,5aR,5bR,9S,11aR)-9-(2,3-dihydroxypropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 10230762
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S)-2-aminobutanoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 45270311
(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-9-(cyclopropylcarbamoyloxy)-5a,5b,8,8,11a-pentamethyl-1-[(2S)-2-methyloxiran-2-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 164628005
(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bS)-9-acetyloxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
CID 91886677

Frequently Asked Questions

What is the IUPAC name of 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid?
The IUPAC name of 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid (CID 123962773) is 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid.
What is the SMILES notation for 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid?
The canonical SMILES for 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid is CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C(=O)O)CCC4(C(=O)O)CCC23C)C1(C)C.
What is the InChIKey of 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid?
The InChIKey is WTAPRSIHWXLOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-17(31)36-22-11-12-27(4)20(26(22,2)3)10-13-29(6)21(27)8-7-19-23-18(24(32)33)9-14-30(23,25(34)35)16-15-28(19,29)5/h18-23H,7-16H2,1-6H3,(H,32,33)(H,34,35).
What are the key properties of 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid?
9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid has a molecular weight of 502.69 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-1,3a-dicarboxylic acid is sourced from PubChem (CID 123962773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).