(1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

C75H70Cl2N8O20 — CID 135674029

About (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

(1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid (PubChem CID 135674029) has the molecular formula C75H70Cl2N8O20 and a molecular weight of 1474.33 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
• PubChem CID: 135674029
• Molecular Formula: C75H70Cl2N8O20
• Molecular Weight: 1474.33 g/mol
• Exact Mass: 1472.41
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
• SMILES: CCCCc1ccc(CNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(c(Cl)c6)Oc6cc4cc(c6O)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(O)c(c2)Oc2cc(O)cc5c2)cc1
• InChI: InChI=1S/C75H70Cl2N8O20/c1-5-6-7-33-8-10-34(11-9-33)31-78-32-45-51(89)30-44-57(65(45)91)43-24-36(13-16-49(43)87)58-69(95)84-63(72(98)83-62(44)73(99)100)64(90)38-15-19-53(47(77)25-38)104-56-28-40-27-55(66(56)92)103-52-18-12-35(20-46(52)76)21-48-67(93)80-60(70(96)82-61(40)71(97)81-58)39-22-41(86)29-42(23-39)102-54-26-37(14-17-50(54)88)59(68(94)79-48)85-74(101)105-75(2,3)4/h8-20,22-30,48,58-64,78,86-92H,5-7,21,31-32H2,1-4H3,(H,79,94)(H,80,93)(H,81,97)(H,82,96)(H,83,98)(H,84,95)(H,85,101)(H,99,100)/t48-,58-,59+,60+,61-,62+,63+,64-/m1/s1
• InChIKey: OLVKJGATBDZWNW-AVRBPNGPSA-N
• XLogP: 9.18
• TPSA: 431.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1474.33
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid?

The IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid (CID 135674029) is (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid.

What is the SMILES notation for (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid?

The canonical SMILES for (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid is CCCCc1ccc(CNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(c(Cl)c6)Oc6cc4cc(c6O)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(O)c(c2)Oc2cc(O)cc5c2)cc1.

What is the InChIKey of (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid?

The InChIKey is OLVKJGATBDZWNW-AVRBPNGPSA-N. The full InChI is InChI=1S/C75H70Cl2N8O20/c1-5-6-7-33-8-10-34(11-9-33)31-78-32-45-51(89)30-44-57(65(45)91)43-24-36(13-16-49(43)87)58-69(95)84-63(72(98)83-62(44)73(99)100)64(90)38-15-19-53(47(77)25-38)104-56-28-40-27-55(66(56)92)103-52-18-12-35(20-46(52)76)21-48-67(93)80-60(70(96)82-61(40)71(97)81-58)39-22-41(86)29-42(23-39)102-54-26-37(14-17-50(54)88)59(68(94)79-48)85-74(101)105-75(2,3)4/h8-20,22-30,48,58-64,78,86-92H,5-7,21,31-32H2,1-4H3,(H,79,94)(H,80,93)(H,81,97)(H,82,96)(H,83,98)(H,84,95)(H,85,101)(H,99,100)/t48-,58-,59+,60+,61-,62+,63+,64-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid?

(1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid has a molecular weight of 1474.33 g/mol, XLogP of 9.18, 9 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22S,34S,37R,40R,52S)-48-[[(4-butylphenyl)methylamino]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid is sourced from PubChem (CID 135674029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).