methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate

C76H58Cl2N8O20 — CID 118733646

About methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate

methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate (PubChem CID 118733646) has the molecular formula C76H58Cl2N8O20 and a molecular weight of 1474.24 g/mol. Its IUPAC name is methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate
• PubChem CID: 118733646
• Molecular Formula: C76H58Cl2N8O20
• Molecular Weight: 1474.24 g/mol
• Exact Mass: 1472.31
• IUPAC Name: methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate
• SMILES: COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](Nc2c(NCc3ccc(-c5ccccc5)cc3)c(=O)c2=O)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C76H58Cl2N8O20/c1-103-76(102)62-45-29-42(88)30-51(91)57(45)44-23-36(12-15-49(44)89)59-72(98)86-65(75(101)85-62)66(92)38-14-18-53(47(78)24-38)106-56-27-40-26-55(67(56)93)105-52-17-9-33(19-46(52)77)20-48-70(96)82-60(73(99)84-61(40)74(100)83-59)39-21-41(87)28-43(22-39)104-54-25-37(13-16-50(54)90)58(71(97)80-48)81-64-63(68(94)69(64)95)79-31-32-7-10-35(11-8-32)34-5-3-2-4-6-34/h2-19,21-30,48,58-62,65-66,79,81,87-93H,20,31H2,1H3,(H,80,97)(H,82,96)(H,83,100)(H,84,99)(H,85,101)(H,86,98)/t48-,58-,59-,60+,61-,62-,65+,66-/m1/s1
• InChIKey: FBEVWMODSYHQRE-SZWHXOGVSA-N
• XLogP: 8.10
• TPSA: 428.40 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1474.24
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate?

The IUPAC name of methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate (CID 118733646) is methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate.

What is the SMILES notation for methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate?

The canonical SMILES for methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate is COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](Nc2c(NCc3ccc(-c5ccccc5)cc3)c(=O)c2=O)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

What is the InChIKey of methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate?

The InChIKey is FBEVWMODSYHQRE-SZWHXOGVSA-N. The full InChI is InChI=1S/C76H58Cl2N8O20/c1-103-76(102)62-45-29-42(88)30-51(91)57(45)44-23-36(12-15-49(44)89)59-72(98)86-65(75(101)85-62)66(92)38-14-18-53(47(78)24-38)106-56-27-40-26-55(67(56)93)105-52-17-9-33(19-46(52)77)20-48-70(96)82-60(73(99)84-61(40)74(100)83-59)39-21-41(87)28-43(22-39)104-54-25-37(13-16-50(54)90)58(71(97)80-48)81-64-63(68(94)69(64)95)79-31-32-7-10-35(11-8-32)34-5-3-2-4-6-34/h2-19,21-30,48,58-62,65-66,79,81,87-93H,20,31H2,1H3,(H,80,97)(H,82,96)(H,83,100)(H,84,99)(H,85,101)(H,86,98)/t48-,58-,59-,60+,61-,62-,65+,66-/m1/s1.

What are the key properties of methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate?

methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate has a molecular weight of 1474.24 g/mol, XLogP of 8.10, 7 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,19R,22R,34S,37R,40R,52R)-5,15-dichloro-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,26,31,44,47,49,64-heptahydroxy-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(51),47,49,62,65-henicosaene-52-carboxylate is sourced from PubChem (CID 118733646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).