[(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

C72H48F18N4O18S2 — CID 101452237

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(S[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)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/C72H48F18N4O18S2/c1-19(95)103-17-35-63(105-21(3)97)65(107-23(5)99)67(109-25(7)101)71(111-35)113-69-59(87)49(77)43(50(78)60(69)88)39-31-13-9-27(91-31)37(41-45(73)53(81)57(85)54(82)46(41)74)29-11-15-33(93-29)40(34-16-12-30(94-34)38(28-10-14-32(39)92-28)42-47(75)55(83)58(86)56(84)48(42)76)44-51(79)61(89)70(62(90)52(44)80)114-72-68(110-26(8)102)66(108-24(6)100)64(106-22(4)98)36(112-72)18-104-20(2)96/h9-16,35-36,63-68,71-72,91,94H,17-18H2,1-8H3/b37-27+,37-29+,38-28+,38-30+,39-31+,39-32+,40-33+,40-34+/t35-,36-,63-,64-,65+,66+,67-,68-,71+,72+/m1/s1
InChIKeyYBSMREOISGQOLI-YRXZVBHTSA-N
MW1663.28 g/mol
LogP14.18
Rot. Bonds18

About [(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

[(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 (PubChem CID 101452237) has the molecular formula C72H48F18N4O18S2 and a molecular weight of 1663.28 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101452237
Molecular FormulaC72H48F18N4O18S2
Molecular Weight1663.28 g/mol
Exact Mass1662.21
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(S[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)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/C72H48F18N4O18S2/c1-19(95)103-17-35-63(105-21(3)97)65(107-23(5)99)67(109-25(7)101)71(111-35)113-69-59(87)49(77)43(50(78)60(69)88)39-31-13-9-27(91-31)37(41-45(73)53(81)57(85)54(82)46(41)74)29-11-15-33(93-29)40(34-16-12-30(94-34)38(28-10-14-32(39)92-28)42-47(75)55(83)58(86)56(84)48(42)76)44-51(79)61(89)70(62(90)52(44)80)114-72-68(110-26(8)102)66(108-24(6)100)64(106-22(4)98)36(112-72)18-104-20(2)96/h9-16,35-36,63-68,71-72,91,94H,17-18H2,1-8H3/b37-27+,37-29+,38-28+,38-30+,39-31+,39-32+,40-33+,40-34+/t35-,36-,63-,64-,65+,66+,67-,68-,71+,72+/m1/s1
InChIKeyYBSMREOISGQOLI-YRXZVBHTSA-N
XLogP14.18
TPSA286.22 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.28
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(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 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-[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
[(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)-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)-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
[(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-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(S[C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)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-[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?
The InChIKey is YBSMREOISGQOLI-YRXZVBHTSA-N. The full InChI is InChI=1S/C72H48F18N4O18S2/c1-19(95)103-17-35-63(105-21(3)97)65(107-23(5)99)67(109-25(7)101)71(111-35)113-69-59(87)49(77)43(50(78)60(69)88)39-31-13-9-27(91-31)37(41-45(73)53(81)57(85)54(82)46(41)74)29-11-15-33(93-29)40(34-16-12-30(94-34)38(28-10-14-32(39)92-28)42-47(75)55(83)58(86)56(84)48(42)76)44-51(79)61(89)70(62(90)52(44)80)114-72-68(110-26(8)102)66(108-24(6)100)64(106-22(4)98)36(112-72)18-104-20(2)96/h9-16,35-36,63-68,71-72,91,94H,17-18H2,1-8H3/b37-27+,37-29+,38-28+,38-30+,39-31+,39-32+,40-33+,40-34+/t35-,36-,63-,64-,65+,66+,67-,68-,71+,72+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1663.28 g/mol, XLogP of 14.18, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101452237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).