9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C38H56O4 — CID 123440164

IUPAC9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCCC12CCC3C(C)(C)C(c4cccc(C(=O)O)c4)CCC3(C)C1CCC1C3C(C(C)C)CCC3(C(=O)O)CCC12C
InChIInChI=1S/C38H56O4/c1-8-38-19-16-29-34(4,5)27(24-10-9-11-25(22-24)32(39)40)15-17-35(29,6)30(38)13-12-28-31-26(23(2)3)14-18-37(31,33(41)42)21-20-36(28,38)7/h9-11,22-23,26-31H,8,12-21H2,1-7H3,(H,39,40)(H,41,42)
InChIKeyWQWQYLUJYXVXGU-UHFFFAOYSA-N
MW576.86 g/mol
LogP9.68
Rot. Bonds5

About 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 123440164) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID123440164
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Name9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCCC12CCC3C(C)(C)C(c4cccc(C(=O)O)c4)CCC3(C)C1CCC1C3C(C(C)C)CCC3(C(=O)O)CCC12C
InChIInChI=1S/C38H56O4/c1-8-38-19-16-29-34(4,5)27(24-10-9-11-25(22-24)32(39)40)15-17-35(29,6)30(38)13-12-28-31-26(23(2)3)14-18-37(31,33(41)42)21-20-36(28,38)7/h9-11,22-23,26-31H,8,12-21H2,1-7H3,(H,39,40)(H,41,42)
InChIKeyWQWQYLUJYXVXGU-UHFFFAOYSA-N
XLogP9.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Related Compounds

(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-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 121370048
(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-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 138596638
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 134816405
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 143591282
4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467674
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 145477818
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
3-[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-10-yl]propyl-triphenylphosphanium
CID 155515989
(1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-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 163838163
5-[[[3-[[(9-hydroxy-5a-iodo-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]methyl]benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 145495242
4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 78046185

Frequently Asked Questions

What is the IUPAC name of 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-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 123440164) is 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CCC12CCC3C(C)(C)C(c4cccc(C(=O)O)c4)CCC3(C)C1CCC1C3C(C(C)C)CCC3(C(=O)O)CCC12C.
What is the InChIKey of 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is WQWQYLUJYXVXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O4/c1-8-38-19-16-29-34(4,5)27(24-10-9-11-25(22-24)32(39)40)15-17-35(29,6)30(38)13-12-28-31-26(23(2)3)14-18-37(31,33(41)42)21-20-36(28,38)7/h9-11,22-23,26-31H,8,12-21H2,1-7H3,(H,39,40)(H,41,42).
What are the key properties of 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 576.86 g/mol, XLogP of 9.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-carboxyphenyl)-5b-ethyl-5a,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 123440164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).