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

C112H82F24N8O30S6 — CID 122368122

About 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

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 (PubChem CID 122368122) has the molecular formula C112H82F24N8O30S6 and a molecular weight of 2668.27 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122368122
• Molecular Formula: C112H82F24N8O30S6
• Molecular Weight: 2668.27 g/mol
• Exact Mass: 2666.31
• IUPAC Name: 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
• SMILES: OCC1OC(Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5cc6c7cc8[nH]c7c7c9nc(cc9c9cc(nc9c7c6[nH]5)c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5ccc3[nH]5)c(-c3c(F)c(F)c(SC5OC(CO)C(O)C(O)C5O)c(F)c3F)c3ccc([nH]3)c(-c3c(F)c(F)c(SC5OC(CO)C(O)C(O)C5O)c(F)c3F)c3nc(c8-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)C=C3)C=C4)c(F)c2F)C(O)C(O)C1O
• InChI: InChI=1S/C112H82F24N8O30S6/c113-55-47(56(114)68(126)101(67(55)125)175-107-95(163)89(157)83(151)35(13-145)169-107)41-23-1-5-27(137-23)43(49-59(117)71(129)103(72(130)60(49)118)177-109-97(165)91(159)85(153)37(15-147)171-109)31-9-19-20-10-33-45(51-63(121)75(133)105(76(134)64(51)122)179-111-99(167)93(161)87(155)39(17-149)173-111)29-7-3-25(139-29)42(48-57(115)69(127)102(70(128)58(48)116)176-108-96(164)90(158)84(152)36(14-146)170-108)26-4-8-30(140-26)46(52-65(123)77(135)106(78(136)66(52)124)180-112-100(168)94(162)88(156)40(18-150)174-112)34-12-22-21-11-32(142-81(21)53(79(19)141-31)54(80(20)143-33)82(22)144-34)44(28-6-2-24(41)138-28)50-61(119)73(131)104(74(132)62(50)120)178-110-98(166)92(160)86(154)38(16-148)172-110/h1-12,35-40,83-100,107-112,137,139,142,144-168H,13-18H2/b41-23+,41-24+,42-25+,42-26+,43-27-,43-31+,44-28-,44-32+,45-29+,45-33+,46-30+,46-34-
• InChIKey: YGQANLCEPZCUQI-GLWHIVPVSA-N
• XLogP: 10.30
• TPSA: 655.62 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2668.27
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is OCC1OC(Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5cc6c7cc8[nH]c7c7c9nc(cc9c9cc(nc9c7c6[nH]5)c(-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)c5ccc3[nH]5)c(-c3c(F)c(F)c(SC5OC(CO)C(O)C(O)C5O)c(F)c3F)c3ccc([nH]3)c(-c3c(F)c(F)c(SC5OC(CO)C(O)C(O)C5O)c(F)c3F)c3nc(c8-c5c(F)c(F)c(SC6OC(CO)C(O)C(O)C6O)c(F)c5F)C=C3)C=C4)c(F)c2F)C(O)C(O)C1O.

What is the InChIKey of 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?

The InChIKey is YGQANLCEPZCUQI-GLWHIVPVSA-N. The full InChI is InChI=1S/C112H82F24N8O30S6/c113-55-47(56(114)68(126)101(67(55)125)175-107-95(163)89(157)83(151)35(13-145)169-107)41-23-1-5-27(137-23)43(49-59(117)71(129)103(72(130)60(49)118)177-109-97(165)91(159)85(153)37(15-147)171-109)31-9-19-20-10-33-45(51-63(121)75(133)105(76(134)64(51)122)179-111-99(167)93(161)87(155)39(17-149)173-111)29-7-3-25(139-29)42(48-57(115)69(127)102(70(128)58(48)116)176-108-96(164)90(158)84(152)36(14-146)170-108)26-4-8-30(140-26)46(52-65(123)77(135)106(78(136)66(52)124)180-112-100(168)94(162)88(156)40(18-150)174-112)34-12-22-21-11-32(142-81(21)53(79(19)141-31)54(80(20)143-33)82(22)144-34)44(28-6-2-24(41)138-28)50-61(119)73(131)104(74(132)62(50)120)178-110-98(166)92(160)86(154)38(16-148)172-110/h1-12,35-40,83-100,107-112,137,139,142,144-168H,13-18H2/b41-23+,41-24+,42-25+,42-26+,43-27-,43-31+,44-28-,44-32+,45-29+,45-33+,46-30+,46-34-.

What are the key properties of 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?

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 has a molecular weight of 2668.27 g/mol, XLogP of 10.30, 24 rotatable bonds, 28 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122368122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).