4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid

C32H46O4 — CID 123579960

IUPAC4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid
SMILESC=C(C)C1CC[C@]2(C(=O)C=CC(=O)O)CCC3C(CCC4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C12
InChIInChI=1S/C32H46O4/c1-19(2)20-11-17-32(26(34)9-10-27(35)36)18-12-22-21(28(20)32)7-8-24-30(22,5)15-13-23-29(3,4)25(33)14-16-31(23,24)6/h9-10,20-24,28H,1,7-8,11-18H2,2-6H3,(H,35,36)/t20?,21?,22?,23?,24?,28?,30-,31-,32+/m0/s1
InChIKeyVUVUJEZYFSAZQL-JAEGUPAISA-N
MW494.72 g/mol
LogP7.03
Rot. Bonds4

About 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid

4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid (PubChem CID 123579960) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid
PubChem CID123579960
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid
SMILESC=C(C)C1CC[C@]2(C(=O)C=CC(=O)O)CCC3C(CCC4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C12
InChIInChI=1S/C32H46O4/c1-19(2)20-11-17-32(26(34)9-10-27(35)36)18-12-22-21(28(20)32)7-8-24-30(22,5)15-13-23-29(3,4)25(33)14-16-31(23,24)6/h9-10,20-24,28H,1,7-8,11-18H2,2-6H3,(H,35,36)/t20?,21?,22?,23?,24?,28?,30-,31-,32+/m0/s1
InChIKeyVUVUJEZYFSAZQL-JAEGUPAISA-N
XLogP7.03
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3aS,5aS,5bR,7aS,11aR,11bR,13aR,13bR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CID 38360741
(1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CID 38360732
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-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 162852762
potassium (1R,5aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 44655528
8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 71317623
(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbohydrazide
CID 70688770
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 11903078
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 10961136
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 86692373
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid (CID 123579960) is 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid is C=C(C)C1CC[C@]2(C(=O)C=CC(=O)O)CCC3C(CCC4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C12.
What is the InChIKey of 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid?
The InChIKey is VUVUJEZYFSAZQL-JAEGUPAISA-N. The full InChI is InChI=1S/C32H46O4/c1-19(2)20-11-17-32(26(34)9-10-27(35)36)18-12-22-21(28(20)32)7-8-24-30(22,5)15-13-23-29(3,4)25(33)14-16-31(23,24)6/h9-10,20-24,28H,1,7-8,11-18H2,2-6H3,(H,35,36)/t20?,21?,22?,23?,24?,28?,30-,31-,32+/m0/s1.
What are the key properties of 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid?
4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid has a molecular weight of 494.72 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123579960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).