1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate

C26H42O4 — CID 88810816

IUPAC1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)[C@H]1CC[C@@]2(O)[C@@H]3CCC4CCCC[C@@]4(C=O)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O4/c1-17(30-22(28)23(2,3)4)19-12-15-26(29)21-10-9-18-8-6-7-13-25(18,16-27)20(21)11-14-24(19,26)5/h16-21,29H,6-15H2,1-5H3/t17?,18?,19-,20+,21-,24-,25+,26-/m1/s1
InChIKeyRBCQBLXJGVQOAV-YXNKTPBRSA-N
MW418.62 g/mol
LogP5.31
Rot. Bonds3

About 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate

1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 88810816) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
PubChem CID88810816
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)[C@H]1CC[C@@]2(O)[C@@H]3CCC4CCCC[C@@]4(C=O)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O4/c1-17(30-22(28)23(2,3)4)19-12-15-26(29)21-10-9-18-8-6-7-13-25(18,16-27)20(21)11-14-24(19,26)5/h16-21,29H,6-15H2,1-5H3/t17?,18?,19-,20+,21-,24-,25+,26-/m1/s1
InChIKeyRBCQBLXJGVQOAV-YXNKTPBRSA-N
XLogP5.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate 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

Cholic Acid
CID 221493
Ursodeoxycholic Acid
CID 31401
Chenodeoxycholic Acid
CID 10133
Obeticholic Acid
CID 447715
Cholate
CID 5460314
Isoursodeoxycholic acid
CID 127601
Methyl cholate
CID 10960835
12-Ketochenodeoxycholic acid
CID 94235
Norucholic Acid
CID 192254
3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
CID 122312
3-Oxocholic acid
CID 5283956
Allocholic acid
CID 160636

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate (CID 88810816) is 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)[C@H]1CC[C@@]2(O)[C@@H]3CCC4CCCC[C@@]4(C=O)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is RBCQBLXJGVQOAV-YXNKTPBRSA-N. The full InChI is InChI=1S/C26H42O4/c1-17(30-22(28)23(2,3)4)19-12-15-26(29)21-10-9-18-8-6-7-13-25(18,16-27)20(21)11-14-24(19,26)5/h16-21,29H,6-15H2,1-5H3/t17?,18?,19-,20+,21-,24-,25+,26-/m1/s1.
What are the key properties of 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate?
1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 418.62 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88810816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).