(2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate

C35H47F3O10S2 — CID 162113702

IUPAC(2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate
SMILESCCOC(=O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=S(=O)([O-])C(F)(F)F.[SH2+]c1ccccc1
InChIInChI=1S/C28H40O7.C6H6S.CHF3O3S/c1-5-34-25(33)15-35-24(32)9-6-16(2)19-7-8-20-26-21(14-23(31)28(19,20)4)27(3)11-10-18(29)12-17(27)13-22(26)30;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h16-17,19-21,26H,5-15H2,1-4H3;1-5,7H;(H,5,6,7)/t16-,17+,19-,20+,21+,26+,27+,28-;;/m1../s1
InChIKeyZGMGOBRHHOHUSO-HVBIXMTJSA-N
MW748.88 g/mol
LogP5.20
Rot. Bonds7

About (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate

(2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate (PubChem CID 162113702) has the molecular formula C35H47F3O10S2 and a molecular weight of 748.88 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate
PubChem CID162113702
Molecular FormulaC35H47F3O10S2
Molecular Weight748.88 g/mol
Exact Mass748.26
IUPAC Name(2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate
SMILESCCOC(=O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=S(=O)([O-])C(F)(F)F.[SH2+]c1ccccc1
InChIInChI=1S/C28H40O7.C6H6S.CHF3O3S/c1-5-34-25(33)15-35-24(32)9-6-16(2)19-7-8-20-26-21(14-23(31)28(19,20)4)27(3)11-10-18(29)12-17(27)13-22(26)30;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h16-17,19-21,26H,5-15H2,1-4H3;1-5,7H;(H,5,6,7)/t16-,17+,19-,20+,21+,26+,27+,28-;;/m1../s1
InChIKeyZGMGOBRHHOHUSO-HVBIXMTJSA-N
XLogP5.20
TPSA161.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate with MolForge

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Related Compounds

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
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
(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
(2,2-difluoro-2-oxidoperoxysulfanylethyl) 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]pentanoate;triphenylsulfanium
CID 158756321
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
2-[4-[(5R,8S,9S,10R,13S,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]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 170533072
benzyl(trimethyl)azanium;2-[(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-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664299
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
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
2-[(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]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 90396283

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate (CID 162113702) is (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate is CCOC(=O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=S(=O)([O-])C(F)(F)F.[SH2+]c1ccccc1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate?
The InChIKey is ZGMGOBRHHOHUSO-HVBIXMTJSA-N. The full InChI is InChI=1S/C28H40O7.C6H6S.CHF3O3S/c1-5-34-25(33)15-35-24(32)9-6-16(2)19-7-8-20-26-21(14-23(31)28(19,20)4)27(3)11-10-18(29)12-17(27)13-22(26)30;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h16-17,19-21,26H,5-15H2,1-4H3;1-5,7H;(H,5,6,7)/t16-,17+,19-,20+,21+,26+,27+,28-;;/m1../s1.
What are the key properties of (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate?
(2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate has a molecular weight of 748.88 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) (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]pentanoate;phenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 162113702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).