(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

C95H101F16N5O40S4 — CID 177412600

About (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

(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 (PubChem CID 177412600) has the molecular formula C95H101F16N5O40S4 and a molecular weight of 2385.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177412600
• Molecular Formula: C95H101F16N5O40S4
• Molecular Weight: 2385.08 g/mol
• Exact Mass: 2383.47
• IUPAC Name: (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
• SMILES: CN1C[C@@H]2c3nc(c(-c4c(F)c(F)c(SC5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(SC5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)c(F)c4F)c4nc(c(-c5c(F)c(F)c(SC6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(SC5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)C(O)[C@H]6O)[C@H](O)[C@H]5O)c(F)c3F)C=C4)[C@@H]2C1
• InChI: InChI=1S/C95H101F16N5O40S4/c1-116-8-18-19(9-116)59-37(41-48(102)56(110)87(57(111)49(41)103)160-95-79(144)71(136)83(33(17-124)152-95)156-91-75(140)67(132)63(128)29(13-120)148-91)25-7-5-23(114-25)35(39-44(98)52(106)85(53(107)45(39)99)158-93-77(142)69(134)81(31(15-122)150-93)154-89-73(138)65(130)61(126)27(11-118)146-89)21-3-2-20(112-21)34(38-42(96)50(104)84(51(105)43(38)97)157-92-76(141)68(133)80(30(14-121)149-92)153-88-72(137)64(129)60(125)26(10-117)145-88)22-4-6-24(113-22)36(58(18)115-59)40-46(100)54(108)86(55(109)47(40)101)159-94-78(143)70(135)82(32(16-123)151-94)155-90-74(139)66(131)62(127)28(12-119)147-90/h2-7,18-19,26-33,60-83,88-95,113-114,117-144H,8-17H2,1H3/b34-20+,34-22+,35-21+,35-23+,36-24-,37-25-,58-36+,59-37+/t18-,19+,26-,27-,28-,29-,30-,31-,32-,33-,60-,61-,62-,63-,64+,65+,66+,67?,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,88-,89-,90-,91-,92?,93?,94?,95?/m1/s1
• InChIKey: IZQCHQMYVIQZRS-BYXIHPJZSA-N
• XLogP: -3.94
• TPSA: 737.80 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 47
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2385.08
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN1C[C@@H]2c3nc(c(-c4c(F)c(F)c(SC5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(SC5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)c(F)c4F)c4nc(c(-c5c(F)c(F)c(SC6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(SC5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)C(O)[C@H]6O)[C@H](O)[C@H]5O)c(F)c3F)C=C4)[C@@H]2C1.

What is the InChIKey of (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?

The InChIKey is IZQCHQMYVIQZRS-BYXIHPJZSA-N. The full InChI is InChI=1S/C95H101F16N5O40S4/c1-116-8-18-19(9-116)59-37(41-48(102)56(110)87(57(111)49(41)103)160-95-79(144)71(136)83(33(17-124)152-95)156-91-75(140)67(132)63(128)29(13-120)148-91)25-7-5-23(114-25)35(39-44(98)52(106)85(53(107)45(39)99)158-93-77(142)69(134)81(31(15-122)150-93)154-89-73(138)65(130)61(126)27(11-118)146-89)21-3-2-20(112-21)34(38-42(96)50(104)84(51(105)43(38)97)157-92-76(141)68(133)80(30(14-121)149-92)153-88-72(137)64(129)60(125)26(10-117)145-88)22-4-6-24(113-22)36(58(18)115-59)40-46(100)54(108)86(55(109)47(40)101)159-94-78(143)70(135)82(32(16-123)151-94)155-90-74(139)66(131)62(127)28(12-119)147-90/h2-7,18-19,26-33,60-83,88-95,113-114,117-144H,8-17H2,1H3/b34-20+,34-22+,35-21+,35-23+,36-24-,37-25-,58-36+,59-37+/t18-,19+,26-,27-,28-,29-,30-,31-,32-,33-,60-,61-,62-,63-,64+,65+,66+,67?,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,88-,89-,90-,91-,92?,93?,94?,95?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 2385.08 g/mol, XLogP of -3.94, 28 rotatable bonds, 30 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177412600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).