[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate

C76H50F16N7O9S4+3 — CID 101451990

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5nc(c(-c6c(F)c(F)c(Sc7cc[n+](C)cc7)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C76H50F16N7O9S4/c1-29(100)104-28-44-69(105-30(2)101)70(106-31(3)102)71(107-32(4)103)76(108-44)112-75-67(91)59(83)52(60(84)68(75)92)48-42-14-12-40(95-42)46(50-55(79)63(87)73(64(88)56(50)80)110-34-18-24-98(6)25-19-34)38-10-8-36(93-38)45(49-53(77)61(85)72(62(86)54(49)78)109-33-16-22-97(5)23-17-33)37-9-11-39(94-37)47(41-13-15-43(48)96-41)51-57(81)65(89)74(66(90)58(51)82)111-35-20-26-99(7)27-21-35/h8-27,44,69-71,76,93,96H,28H2,1-7H3/q+3/b45-36+,45-37+,46-38+,46-40+,47-39+,47-41+,48-42+,48-43+/t44-,69-,70+,71-,76+/m1/s1
InChIKeySGOWPKJRRSJDSR-MTEGMWJKSA-N
MW1637.51 g/mol
LogP16.65
Rot. Bonds17

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 101451990) has the molecular formula C76H50F16N7O9S4+3 and a molecular weight of 1637.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID101451990
Molecular FormulaC76H50F16N7O9S4+3
Molecular Weight1637.51 g/mol
Exact Mass1636.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5nc(c(-c6c(F)c(F)c(Sc7cc[n+](C)cc7)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C76H50F16N7O9S4/c1-29(100)104-28-44-69(105-30(2)101)70(106-31(3)102)71(107-32(4)103)76(108-44)112-75-67(91)59(83)52(60(84)68(75)92)48-42-14-12-40(95-42)46(50-55(79)63(87)73(64(88)56(50)80)110-34-18-24-98(6)25-19-34)38-10-8-36(93-38)45(49-53(77)61(85)72(62(86)54(49)78)109-33-16-22-97(5)23-17-33)37-9-11-39(94-37)47(41-13-15-43(48)96-41)51-57(81)65(89)74(66(90)58(51)82)111-35-20-26-99(7)27-21-35/h8-27,44,69-71,76,93,96H,28H2,1-7H3/q+3/b45-36+,45-37+,46-38+,46-40+,47-39+,47-41+,48-42+,48-43+/t44-,69-,70+,71-,76+/m1/s1
InChIKeySGOWPKJRRSJDSR-MTEGMWJKSA-N
XLogP16.65
TPSA183.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.51
LogP ≤ 516.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[10,20-bis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-15-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenyl]sulfanyloxan-2-yl]methyl acetate
CID 101451986
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenyl]sulfanyloxan-2-yl]methyl acetate
CID 101452237
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[(19S,23R)-21-methyl-2,12,17-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylphenyl]-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaen-7-yl]phenyl]sulfanyloxan-2-yl]methyl acetate
CID 58013763
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol
CID 136716760
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate
CID 87822302
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate (CID 101451990) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5nc(c(-c6c(F)c(F)c(Sc7cc[n+](C)cc7)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is SGOWPKJRRSJDSR-MTEGMWJKSA-N. The full InChI is InChI=1S/C76H50F16N7O9S4/c1-29(100)104-28-44-69(105-30(2)101)70(106-31(3)102)71(107-32(4)103)76(108-44)112-75-67(91)59(83)52(60(84)68(75)92)48-42-14-12-40(95-42)46(50-55(79)63(87)73(64(88)56(50)80)110-34-18-24-98(6)25-19-34)38-10-8-36(93-38)45(49-53(77)61(85)72(62(86)54(49)78)109-33-16-22-97(5)23-17-33)37-9-11-39(94-37)47(41-13-15-43(48)96-41)51-57(81)65(89)74(66(90)58(51)82)111-35-20-26-99(7)27-21-35/h8-27,44,69-71,76,93,96H,28H2,1-7H3/q+3/b45-36+,45-37+,46-38+,46-40+,47-39+,47-41+,48-42+,48-43+/t44-,69-,70+,71-,76+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 1637.51 g/mol, XLogP of 16.65, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 101451990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).