(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol

C68H56F16N4O20S4 — CID 90862281

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2c(F)c(F)c(C3=c4ccc([nH]4)=C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc([nH]4)C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)=c4ccc([nH]4)=C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc3[nH]4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H56F16N4O20S4/c69-33-29(34(70)42(78)61(41(33)77)109-65-57(101)53(97)49(93)21(9-89)105-65)25-13-1-2-14(85-13)26(30-35(71)43(79)62(44(80)36(30)72)110-66-58(102)54(98)50(94)22(10-90)106-66)16-5-6-18(87-16)28(32-39(75)47(83)64(48(84)40(32)76)112-68-60(104)56(100)52(96)24(12-92)108-68)20-8-7-19(88-20)27(17-4-3-15(25)86-17)31-37(73)45(81)63(46(82)38(31)74)111-67-59(103)55(99)51(95)23(11-91)107-67/h1-8,21-24,49-60,65-68,85-104H,9-12H2/t21-,22-,23-,24-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,60-,65+,66+,67+,68+/m1/s1
InChIKeyNZGAGZMQNBISSX-RELDLPFJSA-N
MW1681.44 g/mol
LogP0.10
Rot. Bonds16

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol (PubChem CID 90862281) has the molecular formula C68H56F16N4O20S4 and a molecular weight of 1681.44 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol
PubChem CID90862281
Molecular FormulaC68H56F16N4O20S4
Molecular Weight1681.44 g/mol
Exact Mass1680.21
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2c(F)c(F)c(C3=c4ccc([nH]4)=C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc([nH]4)C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)=c4ccc([nH]4)=C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc3[nH]4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C68H56F16N4O20S4/c69-33-29(34(70)42(78)61(41(33)77)109-65-57(101)53(97)49(93)21(9-89)105-65)25-13-1-2-14(85-13)26(30-35(71)43(79)62(44(80)36(30)72)110-66-58(102)54(98)50(94)22(10-90)106-66)16-5-6-18(87-16)28(32-39(75)47(83)64(48(84)40(32)76)112-68-60(104)56(100)52(96)24(12-92)108-68)20-8-7-19(88-20)27(17-4-3-15(25)86-17)31-37(73)45(81)63(46(82)38(31)74)111-67-59(103)55(99)51(95)23(11-91)107-67/h1-8,21-24,49-60,65-68,85-104H,9-12H2/t21-,22-,23-,24-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,60-,65+,66+,67+,68+/m1/s1
InChIKeyNZGAGZMQNBISSX-RELDLPFJSA-N
XLogP0.10
TPSA423.76 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.44
LogP ≤ 50.10
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol with MolForge

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Related Compounds

(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,3R,4S,5S,6R)-2-[4-[2,12-bis(2,3,4,5,6-pentafluorophenyl)-17-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3(27),4,6,8,10,12,14,16(25),17-decaen-7-yl]-2,3,5,6-tetrafluorophenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137265338
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[(19R,23S)-21-methyl-2,12,17-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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]sulfanyloxane-3,4,5-triol
CID 101452275
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 90903547
2-(hydroxymethyl)-6-[3-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 154937628
2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[8,18,27,32,37-pentakis[2,3,5,6-tetrafluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1(40),2(24),3(21),4,6,8,10,12(47),13,15,17,19,22(45),23(44),25,27,29,31,33(42),34,36,38-docosaen-13-yl]phenyl]sulfanyloxane-3,4,5-triol
CID 122368122
(2R,5R,6R)-2-[[4,5,7,15,17,18-hexafluoro-28-hydroxy-25,30-bis[2,3,5,6-tetrafluoro-4-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-6-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-9,13,27-trioxa-11,34,35,36-tetrazaoctacyclo[29.2.1.121,24.126,29.02,10.03,8.012,20.014,19]hexatriaconta-1,3(8),4,6,10,12(20),14(19),15,17,21,23,25,29(35),30,32-pentadecaen-16-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174148803
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[(19S,23R)-2,12,17-tris[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-2,3,5,6-tetrafluorophenyl]-21-methyl-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-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177412600

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol (CID 90862281) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol is OC[C@H]1O[C@@H](Sc2c(F)c(F)c(C3=c4ccc([nH]4)=C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc([nH]4)C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)=c4ccc([nH]4)=C(c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc3[nH]4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?
The InChIKey is NZGAGZMQNBISSX-RELDLPFJSA-N. The full InChI is InChI=1S/C68H56F16N4O20S4/c69-33-29(34(70)42(78)61(41(33)77)109-65-57(101)53(97)49(93)21(9-89)105-65)25-13-1-2-14(85-13)26(30-35(71)43(79)62(44(80)36(30)72)110-66-58(102)54(98)50(94)22(10-90)106-66)16-5-6-18(87-16)28(32-39(75)47(83)64(48(84)40(32)76)112-68-60(104)56(100)52(96)24(12-92)108-68)20-8-7-19(88-20)27(17-4-3-15(25)86-17)31-37(73)45(81)63(46(82)38(31)74)111-67-59(103)55(99)51(95)23(11-91)107-67/h1-8,21-24,49-60,65-68,85-104H,9-12H2/t21-,22-,23-,24-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,60-,65+,66+,67+,68+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol has a molecular weight of 1681.44 g/mol, XLogP of 0.10, 16 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 90862281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).