methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate

C25H36O4 — CID 71130546

IUPACmethyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)C3CC(=O)[C@@]21C
InChIInChI=1S/C25H36O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h11-12,15-16,18-21H,5-10,13-14H2,1-4H3/t15-,16-,18+,19-,20?,21?,24+,25-/m1/s1
InChIKeyWFKIVCQFXGSFTC-DQIIUVNLSA-N
MW400.56 g/mol
LogP4.76
Rot. Bonds4

About methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 71130546) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID71130546
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Namemethyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)C3CC(=O)[C@@]21C
InChIInChI=1S/C25H36O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h11-12,15-16,18-21H,5-10,13-14H2,1-4H3/t15-,16-,18+,19-,20?,21?,24+,25-/m1/s1
InChIKeyWFKIVCQFXGSFTC-DQIIUVNLSA-N
XLogP4.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[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 (4S)-4-[(5S,8S,9R,10S,13S,14R,17S)-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
CID 124914677
methyl (4S)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573346
methyl 4-[(3S,5R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428730
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 66966124
(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284107
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 46179749
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
ethyl (4R)-4-[(8R,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
CID 155328053
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 71130546) is methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)C3CC(=O)[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is WFKIVCQFXGSFTC-DQIIUVNLSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h11-12,15-16,18-21H,5-10,13-14H2,1-4H3/t15-,16-,18+,19-,20?,21?,24+,25-/m1/s1.
What are the key properties of methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 400.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 71130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).