(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

C65H52F14N4O24S4 — CID 174148803

About (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

(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 (PubChem CID 174148803) has the molecular formula C65H52F14N4O24S4 and a molecular weight of 1667.38 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 174148803
• Molecular Formula: C65H52F14N4O24S4
• Molecular Weight: 1667.38 g/mol
• Exact Mass: 1666.16
• IUPAC Name: (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
• SMILES: OC[C@H]1O[C@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(S[C@H]6O[C@H](CO)[C@H](O)C(O)C6O)c(F)c5F)c5ccc([nH]5)c5c(nc6oc7c(F)c(S[C@H]8O[C@H](CO)[C@H](O)C(O)C8O)c(F)c(F)c7c6c6ccc3[nH]6)oc3c(F)c(S[C@H]6O[C@H](CO)[C@H](O)C(O)C6O)c(F)c(F)c35)C(O)O4)c(F)c2F)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C65H52F14N4O24S4/c66-25-21(26(67)32(73)54(31(25)72)108-62-48(96)44(92)40(88)13(5-84)101-62)17-9-1-2-11(80-9)19-23-29(70)35(76)56(110-64-50(98)46(94)42(90)15(7-86)103-64)37(78)52(23)105-59(19)83-60-20(24-30(71)36(77)57(38(79)53(24)106-60)111-65-51(99)47(95)43(91)16(8-87)104-65)12-4-3-10(81-12)18(58-82-39(17)61(100)107-58)22-27(68)33(74)55(34(75)28(22)69)109-63-49(97)45(93)41(89)14(6-85)102-63/h1-4,13-16,40-51,61-65,80-81,84-100H,5-8H2/b17-9-,18-10-,19-11-,20-12+,39-17-,58-18+,83-59+,83-60-/t13-,14-,15-,16-,40+,41+,42+,43+,44?,45?,46?,47?,48?,49?,50?,51?,61?,62-,63-,64-,65-/m1/s1
• InChIKey: CGKFGPGITUJSDF-VPZJAIOHSA-N
• XLogP: 3.72
• TPSA: 473.70 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.38
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is OC[C@H]1O[C@H](Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(S[C@H]6O[C@H](CO)[C@H](O)C(O)C6O)c(F)c5F)c5ccc([nH]5)c5c(nc6oc7c(F)c(S[C@H]8O[C@H](CO)[C@H](O)C(O)C8O)c(F)c(F)c7c6c6ccc3[nH]6)oc3c(F)c(S[C@H]6O[C@H](CO)[C@H](O)C(O)C6O)c(F)c(F)c35)C(O)O4)c(F)c2F)C(O)C(O)[C@H]1O.

What is the InChIKey of (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?

The InChIKey is CGKFGPGITUJSDF-VPZJAIOHSA-N. The full InChI is InChI=1S/C65H52F14N4O24S4/c66-25-21(26(67)32(73)54(31(25)72)108-62-48(96)44(92)40(88)13(5-84)101-62)17-9-1-2-11(80-9)19-23-29(70)35(76)56(110-64-50(98)46(94)42(90)15(7-86)103-64)37(78)52(23)105-59(19)83-60-20(24-30(71)36(77)57(38(79)53(24)106-60)111-65-51(99)47(95)43(91)16(8-87)104-65)12-4-3-10(81-12)18(58-82-39(17)61(100)107-58)22-27(68)33(74)55(34(75)28(22)69)109-63-49(97)45(93)41(89)14(6-85)102-63/h1-4,13-16,40-51,61-65,80-81,84-100H,5-8H2/b17-9-,18-10-,19-11-,20-12+,39-17-,58-18+,83-59+,83-60-/t13-,14-,15-,16-,40+,41+,42+,43+,44?,45?,46?,47?,48?,49?,50?,51?,61?,62-,63-,64-,65-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1667.38 g/mol, XLogP of 3.72, 14 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 174148803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).