methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C25H38F2O3 — CID 89434169

IUPACmethyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)(F)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38F2O3/c1-15(5-8-22(29)30-4)18-6-7-19-17-14-25(26,27)21-13-16(28)9-11-24(21,3)20(17)10-12-23(18,19)2/h15,17-21H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21+,23-,24-/m1/s1
InChIKeyPPLGBLLDGXAWPT-VDXSMQCHSA-N
MW424.57 g/mol
LogP6.05
Rot. Bonds4

About methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 89434169) has the molecular formula C25H38F2O3 and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID89434169
Molecular FormulaC25H38F2O3
Molecular Weight424.57 g/mol
Exact Mass424.28
IUPAC Namemethyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)(F)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H38F2O3/c1-15(5-8-22(29)30-4)18-6-7-19-17-14-25(26,27)21-13-16(28)9-11-24(21,3)20(17)10-12-23(18,19)2/h15,17-21H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21+,23-,24-/m1/s1
InChIKeyPPLGBLLDGXAWPT-VDXSMQCHSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

ethane;methyl (4R)-4-(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 145266335
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434163
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
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 (4R)-4-[(6S,10R,13R)-6-hydroxy-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 134843594
methyl 4-(10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 535378
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22833531
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434151
methyl 5-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexanoate
CID 23400079
methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-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 126640827
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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 170987639

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 89434169) is methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)(F)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is PPLGBLLDGXAWPT-VDXSMQCHSA-N. The full InChI is InChI=1S/C25H38F2O3/c1-15(5-8-22(29)30-4)18-6-7-19-17-14-25(26,27)21-13-16(28)9-11-24(21,3)20(17)10-12-23(18,19)2/h15,17-21H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21+,23-,24-/m1/s1.
What are the key properties of methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 424.57 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-10,13-dimethyl-3-oxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 89434169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).