(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol

C49H33F13N4O10S2 — CID 136716760

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol (PubChem CID 136716760) has the molecular formula C49H33F13N4O10S2 and a molecular weight of 1148.93 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol
• PubChem CID: 136716760
• Molecular Formula: C49H33F13N4O10S2
• Molecular Weight: 1148.93 g/mol
• Exact Mass: 1148.14
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c5ccc([nH]5)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)c5ccc3[nH]5)C=C4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C49H33F13N4O10S2/c50-27-24(28(51)34(57)35(58)33(27)56)21-13-3-1-11(63-13)12-2-4-14(64-12)22(25-29(52)36(59)46(37(60)30(25)53)77-48-44(73)42(71)40(69)19(9-67)75-48)16-6-8-18(66-16)23(17-7-5-15(21)65-17)26-31(54)38(61)47(39(62)32(26)55)78-49-45(74)43(72)41(70)20(10-68)76-49/h1-8,19-20,40-45,48-49,63,65-74H,9-10H2/b12-11-,21-13+,21-15+,22-14+,22-16+,23-17+,23-18+/t19-,20-,40-,41-,42+,43+,44-,45-,48+,49+/m1/s1
• InChIKey: YOTQWQLZZDPFLS-RJQFBSIXSA-N
• XLogP: 7.29
• TPSA: 240.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.93
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol (CID 136716760) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol is OC[C@H]1O[C@@H](Sc2c(F)c(F)c(-c3c4nc(c5ccc([nH]5)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)c5ccc3[nH]5)C=C4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?

The InChIKey is YOTQWQLZZDPFLS-RJQFBSIXSA-N. The full InChI is InChI=1S/C49H33F13N4O10S2/c50-27-24(28(51)34(57)35(58)33(27)56)21-13-3-1-11(63-13)12-2-4-14(64-12)22(25-29(52)36(59)46(37(60)30(25)53)77-48-44(73)42(71)40(69)19(9-67)75-48)16-6-8-18(66-16)23(17-7-5-15(21)65-17)26-31(54)38(61)47(39(62)32(26)55)78-49-45(74)43(72)41(70)20(10-68)76-49/h1-8,19-20,40-45,48-49,63,65-74H,9-10H2/b12-11-,21-13+,21-15+,22-14+,22-16+,23-17+,23-18+/t19-,20-,40-,41-,42+,43+,44-,45-,48+,49+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol?

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol has a molecular weight of 1148.93 g/mol, XLogP of 7.29, 9 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2,3,5,6-tetrafluoro-4-[15-(2,3,4,5,6-pentafluorophenyl)-10-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]-23,24-dihydro-22H-corrin-5-yl]phenyl]sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 136716760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).