[(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

C103H93F16N5O36S4 — CID 58013763

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(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)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(S[C@@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)c(F)c6F)c6ccc3[nH]6)[C@H]3CN(C)C[C@@H]53)C=C4)c(F)c2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C103H93F16N5O36S4/c1-30(125)141-26-54-84(145-34(5)129)88(149-38(9)133)92(153-42(13)137)100(157-54)161-96-74(112)66(104)62(67(105)75(96)113)58-48-18-19-49(120-48)59(63-68(106)76(114)97(77(115)69(63)107)162-101-93(154-43(14)138)89(150-39(10)134)85(146-35(6)130)55(158-101)27-142-31(2)126)51-21-23-53(122-51)61(65-72(110)80(118)99(81(119)73(65)111)164-103-95(156-45(16)140)91(152-41(12)136)87(148-37(8)132)57(160-103)29-144-33(4)128)83-47-25-124(17)24-46(47)82(123-83)60(52-22-20-50(58)121-52)64-70(108)78(116)98(79(117)71(64)109)163-102-94(155-44(15)139)90(151-40(11)135)86(147-36(7)131)56(159-102)28-143-32(3)127/h18-23,46-47,54-57,84-95,100-103,121-122H,24-29H2,1-17H3/b58-48+,58-50+,59-49+,59-51+,60-52-,61-53-,82-60+,83-61+/t46-,47+,54-,55-,56-,57-,84-,85-,86-,87-,88+,89+,90+,91+,92-,93-,94-,95-,100+,101+,102+,103+/m1/s1
InChIKeySRWOOPQVVBEZET-HADNRWQGSA-N
MW2409.11 g/mol
LogP13.89
Rot. Bonds32

About [(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

[(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 (PubChem CID 58013763) has the molecular formula C103H93F16N5O36S4 and a molecular weight of 2409.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58013763
Molecular FormulaC103H93F16N5O36S4
Molecular Weight2409.11 g/mol
Exact Mass2407.42
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(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)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(S[C@@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)c(F)c6F)c6ccc3[nH]6)[C@H]3CN(C)C[C@@H]53)C=C4)c(F)c2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C103H93F16N5O36S4/c1-30(125)141-26-54-84(145-34(5)129)88(149-38(9)133)92(153-42(13)137)100(157-54)161-96-74(112)66(104)62(67(105)75(96)113)58-48-18-19-49(120-48)59(63-68(106)76(114)97(77(115)69(63)107)162-101-93(154-43(14)138)89(150-39(10)134)85(146-35(6)130)55(158-101)27-142-31(2)126)51-21-23-53(122-51)61(65-72(110)80(118)99(81(119)73(65)111)164-103-95(156-45(16)140)91(152-41(12)136)87(148-37(8)132)57(160-103)29-144-33(4)128)83-47-25-124(17)24-46(47)82(123-83)60(52-22-20-50(58)121-52)64-70(108)78(116)98(79(117)71(64)109)163-102-94(155-44(15)139)90(151-40(11)135)86(147-36(7)131)56(159-102)28-143-32(3)127/h18-23,46-47,54-57,84-95,100-103,121-122H,24-29H2,1-17H3/b58-48+,58-50+,59-49+,59-51+,60-52-,61-53-,82-60+,83-61+/t46-,47+,54-,55-,56-,57-,84-,85-,86-,87-,88+,89+,90+,91+,92-,93-,94-,95-,100+,101+,102+,103+/m1/s1
InChIKeySRWOOPQVVBEZET-HADNRWQGSA-N
XLogP13.89
TPSA518.32 Ų
H-Bond Donors2
H-Bond Acceptors43
Rotatable Bonds32
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002409.11
LogP ≤ 513.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-[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,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
(4R,8S,12S,16R,25S,29R)-6,14,27-trimethyl-2,10,18,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,14,27,30,31,32,33-heptazaoctacyclo[22.5.1.13,9.111,17.119,22.04,8.012,16.025,29]tritriaconta-1(30),2,9(33),10,17,19,21,23-octaene
CID 135495051
[(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
[(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

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-[(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(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)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(S[C@@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)c(F)c6F)c6ccc3[nH]6)[C@H]3CN(C)C[C@@H]53)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-[(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?
The InChIKey is SRWOOPQVVBEZET-HADNRWQGSA-N. The full InChI is InChI=1S/C103H93F16N5O36S4/c1-30(125)141-26-54-84(145-34(5)129)88(149-38(9)133)92(153-42(13)137)100(157-54)161-96-74(112)66(104)62(67(105)75(96)113)58-48-18-19-49(120-48)59(63-68(106)76(114)97(77(115)69(63)107)162-101-93(154-43(14)138)89(150-39(10)134)85(146-35(6)130)55(158-101)27-142-31(2)126)51-21-23-53(122-51)61(65-72(110)80(118)99(81(119)73(65)111)164-103-95(156-45(16)140)91(152-41(12)136)87(148-37(8)132)57(160-103)29-144-33(4)128)83-47-25-124(17)24-46(47)82(123-83)60(52-22-20-50(58)121-52)64-70(108)78(116)98(79(117)71(64)109)163-102-94(155-44(15)139)90(151-40(11)135)86(147-36(7)131)56(159-102)28-143-32(3)127/h18-23,46-47,54-57,84-95,100-103,121-122H,24-29H2,1-17H3/b58-48+,58-50+,59-49+,59-51+,60-52-,61-53-,82-60+,83-61+/t46-,47+,54-,55-,56-,57-,84-,85-,86-,87-,88+,89+,90+,91+,92-,93-,94-,95-,100+,101+,102+,103+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2409.11 g/mol, XLogP of 13.89, 32 rotatable bonds, 2 hydrogen bond donors, and 43 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-[(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 is sourced from PubChem (CID 58013763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).