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

C25H38F4O2 — CID 126641286

IUPACmethyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(F)(F)C[C@H]1CC3(F)F
InChIInChI=1S/C25H38F4O2/c1-15(5-8-20(30)31-4)17-6-7-18-21-19(9-10-23(17,18)3)22(2)11-12-24(26,27)13-16(22)14-25(21,28)29/h15-19,21H,5-14H2,1-4H3/t15-,16+,17?,18+,19+,21+,22+,23-/m1/s1
InChIKeyWUTACHKWSKLZKT-WFXCSDQOSA-N
MW446.57 g/mol
LogP7.12
Rot. Bonds4

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

methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 126641286) has the molecular formula C25H38F4O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID126641286
Molecular FormulaC25H38F4O2
Molecular Weight446.57 g/mol
Exact Mass446.28
IUPAC Namemethyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(F)(F)C[C@H]1CC3(F)F
InChIInChI=1S/C25H38F4O2/c1-15(5-8-20(30)31-4)17-6-7-18-21-19(9-10-23(17,18)3)22(2)11-12-24(26,27)13-16(22)14-25(21,28)29/h15-19,21H,5-14H2,1-4H3/t15-,16+,17?,18+,19+,21+,22+,23-/m1/s1
InChIKeyWUTACHKWSKLZKT-WFXCSDQOSA-N
XLogP7.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl (4R)-4-[(5S,8R,9S,13R,14S)-3,3,7,7,12,12-hexafluoro-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 171926853
phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 134253441
methyl (4R)-4-[(3S,5S,8R,9S,10S,13R,14S)-3,7,7,12,12-pentafluoro-10,13-dimethyl-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 140901452
(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 171926737
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
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 (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640718
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170743189
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134298206

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 126641286) is methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(F)(F)C[C@H]1CC3(F)F.
What is the InChIKey of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is WUTACHKWSKLZKT-WFXCSDQOSA-N. The full InChI is InChI=1S/C25H38F4O2/c1-15(5-8-20(30)31-4)17-6-7-18-21-19(9-10-23(17,18)3)22(2)11-12-24(26,27)13-16(22)14-25(21,28)29/h15-19,21H,5-14H2,1-4H3/t15-,16+,17?,18+,19+,21+,22+,23-/m1/s1.
What are the key properties of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 446.57 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S)-3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 126641286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).