(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

C58H37F18N5O10S2 — CID 137265338

About (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

(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 (PubChem CID 137265338) has the molecular formula C58H37F18N5O10S2 and a molecular weight of 1370.06 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 137265338
• Molecular Formula: C58H37F18N5O10S2
• Molecular Weight: 1370.06 g/mol
• Exact Mass: 1369.17
• IUPAC Name: (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
• SMILES: 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](CO)[C@@H](O)[C@H](O)[C@H]6O)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6[nH]c3C3CNCC63)C=C5)C=C4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C58H37F18N5O10S2/c59-29-25(30(60)38(68)41(71)37(29)67)21-13-1-2-14(78-13)22(26-33(63)43(73)55(44(74)34(26)64)92-57-53(88)51(86)49(84)19(9-82)90-57)16-4-5-17(80-16)23(27-31(61)39(69)42(72)40(70)32(27)62)47-11-7-77-8-12(11)48(81-47)24(18-6-3-15(21)79-18)28-35(65)45(75)56(46(76)36(28)66)93-58-54(89)52(87)50(85)20(10-83)91-58/h1-6,11-12,19-20,49-54,57-58,77-78,81-89H,7-10H2/b21-15+,22-16+,47-23+,48-24+/t11?,12?,19-,20-,49-,50-,51+,52+,53-,54-,57+,58+/m1/s1
• InChIKey: KUKUUMWMXKHJRY-RAAZOBNOSA-N
• XLogP: 8.80
• TPSA: 249.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.06
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is 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](CO)[C@@H](O)[C@H](O)[C@H]6O)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6[nH]c3C3CNCC63)C=C5)C=C4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is KUKUUMWMXKHJRY-RAAZOBNOSA-N. The full InChI is InChI=1S/C58H37F18N5O10S2/c59-29-25(30(60)38(68)41(71)37(29)67)21-13-1-2-14(78-13)22(26-33(63)43(73)55(44(74)34(26)64)92-57-53(88)51(86)49(84)19(9-82)90-57)16-4-5-17(80-16)23(27-31(61)39(69)42(72)40(70)32(27)62)47-11-7-77-8-12(11)48(81-47)24(18-6-3-15(21)79-18)28-35(65)45(75)56(46(76)36(28)66)93-58-54(89)52(87)50(85)20(10-83)91-58/h1-6,11-12,19-20,49-54,57-58,77-78,81-89H,7-10H2/b21-15+,22-16+,47-23+,48-24+/t11?,12?,19-,20-,49-,50-,51+,52+,53-,54-,57+,58+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1370.06 g/mol, XLogP of 8.80, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 137265338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).