(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

C71H61F16N5O20S4 — CID 101452275

About (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

(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 (PubChem CID 101452275) has the molecular formula C71H61F16N5O20S4 and a molecular weight of 1736.52 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 101452275
• Molecular Formula: C71H61F16N5O20S4
• Molecular Weight: 1736.52 g/mol
• Exact Mass: 1735.25
• IUPAC Name: (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
• SMILES: CN1C[C@@H]2c3nc(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)c4nc(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)c5ccc([nH]5)c3-c3c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c(F)c3F)C=C4)[C@@H]2C1
• InChI: InChI=1S/C71H61F16N5O20S4/c1-92-8-14-15(9-92)51-29(33-40(78)48(86)67(49(87)41(33)79)116-71-63(108)59(104)55(100)25(13-96)112-71)21-7-5-19(90-21)27(31-36(74)44(82)65(45(83)37(31)75)114-69-61(106)57(102)53(98)23(11-94)110-69)17-3-2-16(88-17)26(30-34(72)42(80)64(43(81)35(30)73)113-68-60(105)56(101)52(97)22(10-93)109-68)18-4-6-20(89-18)28(50(14)91-51)32-38(76)46(84)66(47(85)39(32)77)115-70-62(107)58(103)54(99)24(12-95)111-70/h2-7,14-15,22-25,52-63,68-71,89-90,93-108H,8-13H2,1H3/b26-16+,26-18+,27-17+,27-19+,28-20-,29-21-,50-28+,51-29+/t14-,15+,22-,23-,24-,25-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,68+,69+,70+,71+/m1/s1
• InChIKey: RJWKDURKYFLXGL-YWNIWIAQSA-N
• XLogP: 4.76
• TPSA: 421.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.52
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN1C[C@@H]2c3nc(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)c4nc(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)c5ccc([nH]5)c3-c3c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c(F)c3F)C=C4)[C@@H]2C1.

What is the InChIKey of (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?

The InChIKey is RJWKDURKYFLXGL-YWNIWIAQSA-N. The full InChI is InChI=1S/C71H61F16N5O20S4/c1-92-8-14-15(9-92)51-29(33-40(78)48(86)67(49(87)41(33)79)116-71-63(108)59(104)55(100)25(13-96)112-71)21-7-5-19(90-21)27(31-36(74)44(82)65(45(83)37(31)75)114-69-61(106)57(102)53(98)23(11-94)110-69)17-3-2-16(88-17)26(30-34(72)42(80)64(43(81)35(30)73)113-68-60(105)56(101)52(97)22(10-93)109-68)18-4-6-20(89-18)28(50(14)91-51)32-38(76)46(84)66(47(85)39(32)77)115-70-62(107)58(103)54(99)24(12-95)111-70/h2-7,14-15,22-25,52-63,68-71,89-90,93-108H,8-13H2,1H3/b26-16+,26-18+,27-17+,27-19+,28-20-,29-21-,50-28+,51-29+/t14-,15+,22-,23-,24-,25-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,68+,69+,70+,71+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1736.52 g/mol, XLogP of 4.76, 16 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 101452275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).