[(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

C82H56F16N6O18S4 — CID 101451986

About [(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

[(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 (PubChem CID 101451986) has the molecular formula C82H56F16N6O18S4 and a molecular weight of 1845.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 101451986
• Molecular Formula: C82H56F16N6O18S4
• Molecular Weight: 1845.61 g/mol
• Exact Mass: 1844.23
• IUPAC Name: [(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
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6ccncc6)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(Sc7ccncc7)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
• InChI: InChI=1S/C82H56F16N6O18S4/c1-27(105)113-25-45-71(115-29(3)107)73(117-31(5)109)75(119-33(7)111)81(121-45)125-79-67(95)59(87)53(60(88)68(79)96)49-41-13-9-37(101-41)47(51-55(83)63(91)77(64(92)56(51)84)123-35-17-21-99-22-18-35)39-11-15-43(103-39)50(44-16-12-40(104-44)48(38-10-14-42(49)102-38)52-57(85)65(93)78(66(94)58(52)86)124-36-19-23-100-24-20-36)54-61(89)69(97)80(70(98)62(54)90)126-82-76(120-34(8)112)74(118-32(6)110)72(116-30(4)108)46(122-82)26-114-28(2)106/h9-24,45-46,71-76,81-82,101,104H,25-26H2,1-8H3/b47-37+,47-39+,48-38+,48-40+,49-41+,49-42+,50-43+,50-44+/t45-,46-,71-,72-,73+,74+,75-,76-,81+,82+/m1/s1
• InChIKey: MWPBHILUVVRMEH-FHZAJGFLSA-N
• XLogP: 16.99
• TPSA: 312.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.61
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[10,20-bis(2,3,5,6-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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6ccncc6)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(Sc7ccncc7)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(2,3,5,6-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?

The InChIKey is MWPBHILUVVRMEH-FHZAJGFLSA-N. The full InChI is InChI=1S/C82H56F16N6O18S4/c1-27(105)113-25-45-71(115-29(3)107)73(117-31(5)109)75(119-33(7)111)81(121-45)125-79-67(95)59(87)53(60(88)68(79)96)49-41-13-9-37(101-41)47(51-55(83)63(91)77(64(92)56(51)84)123-35-17-21-99-22-18-35)39-11-15-43(103-39)50(44-16-12-40(104-44)48(38-10-14-42(49)102-38)52-57(85)65(93)78(66(94)58(52)86)124-36-19-23-100-24-20-36)54-61(89)69(97)80(70(98)62(54)90)126-82-76(120-34(8)112)74(118-32(6)110)72(116-30(4)108)46(122-82)26-114-28(2)106/h9-24,45-46,71-76,81-82,101,104H,25-26H2,1-8H3/b47-37+,47-39+,48-38+,48-40+,49-41+,49-42+,50-43+,50-44+/t45-,46-,71-,72-,73+,74+,75-,76-,81+,82+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1845.61 g/mol, XLogP of 16.99, 22 rotatable bonds, 2 hydrogen bond donors, and 26 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(2,3,5,6-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 is sourced from PubChem (CID 101451986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).