(1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

C60H47Cl3N6O20S — CID 59814946

About (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

(1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (PubChem CID 59814946) has the molecular formula C60H47Cl3N6O20S and a molecular weight of 1310.48 g/mol. Its IUPAC name is (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
• PubChem CID: 59814946
• Molecular Formula: C60H47Cl3N6O20S
• Molecular Weight: 1310.48 g/mol
• Exact Mass: 1308.16
• IUPAC Name: (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
• SMILES: COc1c2cc3cc1Oc1ccc(cc1Cl)[C@@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]3NC(=O)[C@@H](Cc4ccc(c(Cl)c4)O2)NC(=O)[C@H](C)c2ccc(OS(=O)O)c(c2)Oc2cc(O)cc3c2)c2cc(Cl)c(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C60H47Cl3N6O20S/c1-22-24-4-8-41(89-90(83)84)42(16-24)86-31-12-26(11-29(70)19-31)46-56(77)67-48-28-17-43(87-39-6-3-23(9-34(39)61)10-37(55(76)65-46)64-54(22)75)53(85-2)44(18-28)88-40-7-5-25(14-35(40)62)51(73)50-59(80)68-49(60(81)82)32-20-30(71)21-38(72)45(32)33-13-27(15-36(63)52(33)74)47(58(79)69-50)66-57(48)78/h3-9,11-22,37,46-51,70-74H,10H2,1-2H3,(H,64,75)(H,65,76)(H,66,78)(H,67,77)(H,68,80)(H,69,79)(H,81,82)(H,83,84)/t22-,37-,46+,47-,48-,49+,50-,51-/m1/s1
• InChIKey: WOXVYDTWSASBSP-FFXMBWDTSA-N
• XLogP: 6.85
• TPSA: 396.50 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.48
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid?

The IUPAC name of (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CID 59814946) is (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid.

What is the SMILES notation for (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid?

The canonical SMILES for (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid is COc1c2cc3cc1Oc1ccc(cc1Cl)[C@@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]3NC(=O)[C@@H](Cc4ccc(c(Cl)c4)O2)NC(=O)[C@H](C)c2ccc(OS(=O)O)c(c2)Oc2cc(O)cc3c2)c2cc(Cl)c(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid?

The InChIKey is WOXVYDTWSASBSP-FFXMBWDTSA-N. The full InChI is InChI=1S/C60H47Cl3N6O20S/c1-22-24-4-8-41(89-90(83)84)42(16-24)86-31-12-26(11-29(70)19-31)46-56(77)67-48-28-17-43(87-39-6-3-23(9-34(39)61)10-37(55(76)65-46)64-54(22)75)53(85-2)44(18-28)88-40-7-5-25(14-35(40)62)51(73)50-59(80)68-49(60(81)82)32-20-30(71)21-38(72)45(32)33-13-27(15-36(63)52(33)74)47(58(79)69-50)66-57(48)78/h3-9,11-22,37,46-51,70-74H,10H2,1-2H3,(H,64,75)(H,65,76)(H,66,78)(H,67,77)(H,68,80)(H,69,79)(H,81,82)(H,83,84)/t22-,37-,46+,47-,48-,49+,50-,51-/m1/s1.

What are the key properties of (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid?

(1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid has a molecular weight of 1310.48 g/mol, XLogP of 6.85, 4 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,19R,22R,34S,37R,40R,52S)-5,15,43-trichloro-2,31,44,47,49-pentahydroxy-64-methoxy-22-methyl-21,35,38,54,56,59-hexaoxo-26-sulfinooxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid is sourced from PubChem (CID 59814946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).