3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate

C27H36F4O5 — CID 90431385

IUPAC3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESC[C@]12C(=O)C[C@H]3[C@@H](C(=O)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CCCC(=O)OCCC(F)(F)C(F)F
InChIInChI=1S/C27H36F4O5/c1-25-9-8-17(32)12-16(25)13-20(33)23-18-7-6-15(26(18,2)21(34)14-19(23)25)4-3-5-22(35)36-11-10-27(30,31)24(28)29/h15-16,18-19,23-24H,3-14H2,1-2H3/t15-,16?,18-,19-,23-,25-,26+/m0/s1
InChIKeyOVJZBPVSYROIAM-WEAKSGPCSA-N
MW516.57 g/mol
LogP5.58
Rot. Bonds8

About 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate

3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 90431385) has the molecular formula C27H36F4O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID90431385
Molecular FormulaC27H36F4O5
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
SMILESC[C@]12C(=O)C[C@H]3[C@@H](C(=O)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CCCC(=O)OCCC(F)(F)C(F)F
InChIInChI=1S/C27H36F4O5/c1-25-9-8-17(32)12-16(25)13-20(33)23-18-7-6-15(26(18,2)21(34)14-19(23)25)4-3-5-22(35)36-11-10-27(30,31)24(28)29/h15-16,18-19,23-24H,3-14H2,1-2H3/t15-,16?,18-,19-,23-,25-,26+/m0/s1
InChIKeyOVJZBPVSYROIAM-WEAKSGPCSA-N
XLogP5.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate with MolForge

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Related Compounds

4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 123336725
4-[(4R)-4-[(13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 162558908
4-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 135298455
sodium 5-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 58463114
3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid
CID 90206077
2-[4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-[3-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 159308816
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid
CID 76654050
2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 122661250
4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
CID 160519069
methyl (4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 45044705
(1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate
CID 155621342
2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 118888466

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate (CID 90431385) is 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate is C[C@]12C(=O)C[C@H]3[C@@H](C(=O)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CCCC(=O)OCCC(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is OVJZBPVSYROIAM-WEAKSGPCSA-N. The full InChI is InChI=1S/C27H36F4O5/c1-25-9-8-17(32)12-16(25)13-20(33)23-18-7-6-15(26(18,2)21(34)14-19(23)25)4-3-5-22(35)36-11-10-27(30,31)24(28)29/h15-16,18-19,23-24H,3-14H2,1-2H3/t15-,16?,18-,19-,23-,25-,26+/m0/s1.
What are the key properties of 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate?
3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 516.57 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 90431385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).