4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid

C41H59NO6 — CID 145477900

IUPAC4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
SMILESCC1CCC2(C(=O)NCc3ccc(C(=O)O)cc3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C12
InChIInChI=1S/C41H59NO6/c1-25-14-20-41(36(47)42-23-26-8-10-27(11-9-26)35(45)46)21-15-29-28(34(25)41)12-13-31-39(29,6)18-16-30-38(4,5)32(17-19-40(30,31)7)48-33(44)22-37(2,3)24-43/h8-11,24-25,28-32,34H,12-23H2,1-7H3,(H,42,47)(H,45,46)
InChIKeyPMZNOPABAUFMBV-UHFFFAOYSA-N
MW661.92 g/mol
LogP8.24
Rot. Bonds8

About 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid

4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid (PubChem CID 145477900) has the molecular formula C41H59NO6 and a molecular weight of 661.92 g/mol. Its IUPAC name is 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
PubChem CID145477900
Molecular FormulaC41H59NO6
Molecular Weight661.92 g/mol
Exact Mass661.43
IUPAC Name4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
SMILESCC1CCC2(C(=O)NCc3ccc(C(=O)O)cc3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C12
InChIInChI=1S/C41H59NO6/c1-25-14-20-41(36(47)42-23-26-8-10-27(11-9-26)35(45)46)21-15-29-28(34(25)41)12-13-31-39(29,6)18-16-30-38(4,5)32(17-19-40(30,31)7)48-33(44)22-37(2,3)24-43/h8-11,24-25,28-32,34H,12-23H2,1-7H3,(H,42,47)(H,45,46)
InChIKeyPMZNOPABAUFMBV-UHFFFAOYSA-N
XLogP8.24
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.92
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 145495212
(3a-formamido-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) 3,3-dimethyl-4-oxobutanoate
CID 143847178
[(3aR)-3a-[2-(2-carbamoylphenyl)ethynyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 143815773
[3a-(2-benzamido-1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate;methanol
CID 144647593
4-[[[3-[2-[(9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl)amino]ethyl]benzoyl]amino]methyl]benzoic acid
CID 145495103
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 59783364
7-[[4-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)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-carbonyl]amino]methyl]benzoyl]amino]heptanoic acid
CID 24993792
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
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(3-fluorophenyl)methylcarbamoyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid
CID 58706151
ethane;9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;prop-1-ene
CID 142271880
4-[[(11aS)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144662626
[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-(thiophene-2-carbonylamino)-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
CID 143827284

Frequently Asked Questions

What is the IUPAC name of 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid (CID 145477900) is 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid is CC1CCC2(C(=O)NCc3ccc(C(=O)O)cc3)CCC3C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C12.
What is the InChIKey of 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PMZNOPABAUFMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59NO6/c1-25-14-20-41(36(47)42-23-26-8-10-27(11-9-26)35(45)46)21-15-29-28(34(25)41)12-13-31-39(29,6)18-16-30-38(4,5)32(17-19-40(30,31)7)48-33(44)22-37(2,3)24-43/h8-11,24-25,28-32,34H,12-23H2,1-7H3,(H,42,47)(H,45,46).
What are the key properties of 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid has a molecular weight of 661.92 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[9-(3,3-dimethyl-4-oxobutanoyl)oxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 145477900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).