(1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C37H52O5 — CID 130231335

IUPAC(1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C=C(c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H52O5/c1-22(2)25-14-17-37(32(40)41)19-18-34(5)26(31(25)37)12-13-29-35(34,6)16-15-28-33(3,4)27(20-30(39)36(28,29)7)23-8-10-24(11-9-23)42-21-38/h8-11,20-22,25-26,28-31,39H,12-19H2,1-7H3,(H,40,41)/t25-,26+,28-,29-,30-,31+,34+,35+,36-,37-/m0/s1
InChIKeyVUXKQWCAJJEYLM-XALPYTFRSA-N
MW576.82 g/mol
LogP8.01
Rot. Bonds5

About (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 130231335) has the molecular formula C37H52O5 and a molecular weight of 576.82 g/mol. Its IUPAC name is (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID130231335
Molecular FormulaC37H52O5
Molecular Weight576.82 g/mol
Exact Mass576.38
IUPAC Name(1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C=C(c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C37H52O5/c1-22(2)25-14-17-37(32(40)41)19-18-34(5)26(31(25)37)12-13-29-35(34,6)16-15-28-33(3,4)27(20-30(39)36(28,29)7)23-8-10-24(11-9-23)42-21-38/h8-11,20-22,25-26,28-31,39H,12-19H2,1-7H3,(H,40,41)/t25-,26+,28-,29-,30-,31+,34+,35+,36-,37-/m0/s1
InChIKeyVUXKQWCAJJEYLM-XALPYTFRSA-N
XLogP8.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic 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,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 118614384
2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide
CID 88530755
benzyl (1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-11-fluoro-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 130226672
(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
(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
(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
(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
4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 144981194
(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,7aR,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,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67775364
4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 118614511
2-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 88530754

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 130231335) is (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C=C(c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is VUXKQWCAJJEYLM-XALPYTFRSA-N. The full InChI is InChI=1S/C37H52O5/c1-22(2)25-14-17-37(32(40)41)19-18-34(5)26(31(25)37)12-13-29-35(34,6)16-15-28-33(3,4)27(20-30(39)36(28,29)7)23-8-10-24(11-9-23)42-21-38/h8-11,20-22,25-26,28-31,39H,12-19H2,1-7H3,(H,40,41)/t25-,26+,28-,29-,30-,31+,34+,35+,36-,37-/m0/s1.
What are the key properties of (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 576.82 g/mol, XLogP of 8.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 130231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).