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

C26H40F2O2 — CID 118697124

IUPACmethyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40F2O2/c1-16-10-12-24(3)18(14-16)6-7-19-21-9-8-20(25(21,4)13-11-22(19)24)17(2)15-26(27,28)23(29)30-5/h6,16-17,19-22H,7-15H2,1-5H3/t16-,17+,19-,20+,21-,22-,24-,25+/m0/s1
InChIKeyZGPSJJKVILZGQG-HGLLBYETSA-N
MW422.60 g/mol
LogP7.04
Rot. Bonds4

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

methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 118697124) has the molecular formula C26H40F2O2 and a molecular weight of 422.60 g/mol. Its IUPAC name is methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID118697124
Molecular FormulaC26H40F2O2
Molecular Weight422.60 g/mol
Exact Mass422.30
IUPAC Namemethyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40F2O2/c1-16-10-12-24(3)18(14-16)6-7-19-21-9-8-20(25(21,4)13-11-22(19)24)17(2)15-26(27,28)23(29)30-5/h6,16-17,19-22H,7-15H2,1-5H3/t16-,17+,19-,20+,21-,22-,24-,25+/m0/s1
InChIKeyZGPSJJKVILZGQG-HGLLBYETSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 118697124) is methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is ZGPSJJKVILZGQG-HGLLBYETSA-N. The full InChI is InChI=1S/C26H40F2O2/c1-16-10-12-24(3)18(14-16)6-7-19-21-9-8-20(25(21,4)13-11-22(19)24)17(2)15-26(27,28)23(29)30-5/h6,16-17,19-22H,7-15H2,1-5H3/t16-,17+,19-,20+,21-,22-,24-,25+/m0/s1.
What are the key properties of methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 422.60 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2,2-difluoro-4-[(3S,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 118697124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).