methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C26H40O3 — CID 58321003

IUPACmethyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)C3=CC(=O)[C@]12C
InChIInChI=1S/C26H40O3/c1-16-12-13-25(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-24(28)29-5)26(21,4)23(27)15-22(19)25/h15-21H,6-14H2,1-5H3/t16-,17-,18-,19+,20?,21+,25+,26-/m1/s1
InChIKeyGJZYEPBBPPBEHU-WBNMMGQUSA-N
MW400.60 g/mol
LogP5.97
Rot. Bonds4

About methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 58321003) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID58321003
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Namemethyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)C3=CC(=O)[C@]12C
InChIInChI=1S/C26H40O3/c1-16-12-13-25(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-24(28)29-5)26(21,4)23(27)15-22(19)25/h15-21H,6-14H2,1-5H3/t16-,17-,18-,19+,20?,21+,25+,26-/m1/s1
InChIKeyGJZYEPBBPPBEHU-WBNMMGQUSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate 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

methyl (4R)-4-[(3R,5R,8R,10S,13R,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125029605
[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 77482268
methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971
methyl (4R)-4-[(3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085223
methyl (4R)-4-[(3R,5S,8R,10S,12S,13R,14S,17S)-3-hydroxy-12-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11872344
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027
methyl (4R)-4-[(3R,5R,8S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166639716
acetic acid;methane;methyl (4R)-4-[(5R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (E,4R)-4-[(3S,5R,10S,13S)-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;molecular hydrogen;trioxochromium
CID 157450968
[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10530019
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 58321003) is methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@]4(C)C3=CC(=O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is GJZYEPBBPPBEHU-WBNMMGQUSA-N. The full InChI is InChI=1S/C26H40O3/c1-16-12-13-25(3)18(14-16)7-8-19-21-10-9-20(17(2)6-11-24(28)29-5)26(21,4)23(27)15-22(19)25/h15-21H,6-14H2,1-5H3/t16-,17-,18-,19+,20?,21+,25+,26-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 400.60 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 58321003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).