methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate

C77H62N8O21 — CID 135672660

About methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate

methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate (PubChem CID 135672660) has the molecular formula C77H62N8O21 and a molecular weight of 1435.38 g/mol. Its IUPAC name is methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
• PubChem CID: 135672660
• Molecular Formula: C77H62N8O21
• Molecular Weight: 1435.38 g/mol
• Exact Mass: 1434.40
• IUPAC Name: methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-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](NC(=O)[C@@H](Nc5c(NCc6ccc(-c7ccccc7)cc6)c(=O)c5=O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C77H62N8O21/c1-33-50(89)25-41-27-52(33)106-53-26-40(17-23-49(53)88)57(79-63-62(69(94)70(63)95)78-32-34-8-10-36(11-9-34)35-6-4-3-5-7-35)71(96)84-64-66(91)37-12-18-44(19-13-37)104-54-28-42-29-55(68(54)93)105-45-20-14-38(15-21-45)67(92)65-76(101)83-61(77(102)103-2)47-30-43(86)31-51(90)56(47)46-24-39(16-22-48(46)87)58(72(97)85-65)80-74(99)60(42)81-73(98)59(41)82-75(64)100/h3-31,57-61,64-67,78-79,86-93H,32H2,1-2H3,(H,80,99)(H,81,98)(H,82,100)(H,83,101)(H,84,96)(H,85,97)/t57-,58+,59-,60+,61-,64+,65-,66+,67?/m0/s1
• InChIKey: KOLQUHZVYNXVGL-VWOVVPIOSA-N
• XLogP: 6.59
• TPSA: 448.63 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1435.38
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?

The IUPAC name of methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate (CID 135672660) is methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate.

What is the SMILES notation for methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?

The canonical SMILES for methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-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](NC(=O)[C@@H](Nc5c(NCc6ccc(-c7ccccc7)cc6)c(=O)c5=O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

What is the InChIKey of methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?

The InChIKey is KOLQUHZVYNXVGL-VWOVVPIOSA-N. The full InChI is InChI=1S/C77H62N8O21/c1-33-50(89)25-41-27-52(33)106-53-26-40(17-23-49(53)88)57(79-63-62(69(94)70(63)95)78-32-34-8-10-36(11-9-34)35-6-4-3-5-7-35)71(96)84-64-66(91)37-12-18-44(19-13-37)104-54-28-42-29-55(68(54)93)105-45-20-14-38(15-21-45)67(92)65-76(101)83-61(77(102)103-2)47-30-43(86)31-51(90)56(47)46-24-39(16-22-48(46)87)58(72(97)85-65)80-74(99)60(42)81-73(98)59(41)82-75(64)100/h3-31,57-61,64-67,78-79,86-93H,32H2,1-2H3,(H,80,99)(H,81,98)(H,82,100)(H,83,101)(H,84,96)(H,85,97)/t57-,58+,59-,60+,61-,64+,65-,66+,67?/m0/s1.

What are the key properties of methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?

methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate has a molecular weight of 1435.38 g/mol, XLogP of 6.59, 7 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,18R,19R,22S,34S,37R,40R,52S)-22-[[3,4-dioxo-2-[(4-phenylphenyl)methylamino]cyclobuten-1-yl]amino]-2,18,26,31,44,47,49,64-octahydroxy-30-methyl-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(66),4,6(65),8(64),9,11,14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate is sourced from PubChem (CID 135672660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).