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

C25H37FO3 — CID 89434151

IUPACmethyl (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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37FO3/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(26)21-13-16(27)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-20H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,24-,25-/m1/s1
InChIKeyBLVCDEFPFAMAFC-VDRDQGKZSA-N
MW404.57 g/mol
LogP6.02
Rot. Bonds4

About 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

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 (PubChem CID 89434151) has the molecular formula C25H37FO3 and a molecular weight of 404.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89434151
Molecular FormulaC25H37FO3
Molecular Weight404.57 g/mol
Exact Mass404.27
IUPAC Namemethyl (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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H37FO3/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(26)21-13-16(27)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-20H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,24-,25-/m1/s1
InChIKeyBLVCDEFPFAMAFC-VDRDQGKZSA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 54414146
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 (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
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-[(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
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-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266194
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 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-[(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 167344834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(F)=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is BLVCDEFPFAMAFC-VDRDQGKZSA-N. The full InChI is InChI=1S/C25H37FO3/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(26)21-13-16(27)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-20H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 404.57 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89434151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).