benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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

C72H55Cl2N7O19 — CID 135832008

About benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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

benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 135832008) has the molecular formula C72H55Cl2N7O19 and a molecular weight of 1393.17 g/mol. Its IUPAC name is benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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: benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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: 135832008
• Molecular Formula: C72H55Cl2N7O19
• Molecular Weight: 1393.17 g/mol
• Exact Mass: 1391.29
• IUPAC Name: benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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: N[C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3OCc3ccccc3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)OC(=O)c1ccccc1)NC3=O
• InChI: InChI=1S/C72H55Cl2N7O19/c73-45-19-33-11-17-51(45)98-54-26-39-27-55(64(54)96-31-32-7-3-1-4-8-32)99-52-18-14-37(24-46(52)74)63(87)62-70(93)80-61(72(95)100-71(94)34-9-5-2-6-10-34)44-29-41(83)30-50(86)56(44)43-23-36(13-15-48(43)84)58(67(90)81-62)78-69(92)60(39)79-68(91)59-38-21-40(82)28-42(22-38)97-53-25-35(12-16-49(53)85)57(75)66(89)76-47(20-33)65(88)77-59/h1-19,21-30,47,57-63,82-87H,20,31,75H2,(H,76,89)(H,77,88)(H,78,92)(H,79,91)(H,80,93)(H,81,90)/t47-,57+,58-,59+,60-,61+,62+,63-/m1/s1
• InChIKey: QOMUOXRHDMETOV-PCNBAPSRSA-N
• XLogP: 8.16
• TPSA: 402.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1393.17
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 135832008) is benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 N[C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3OCc3ccccc3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)OC(=O)c1ccccc1)NC3=O.

What is the InChIKey of benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 QOMUOXRHDMETOV-PCNBAPSRSA-N. The full InChI is InChI=1S/C72H55Cl2N7O19/c73-45-19-33-11-17-51(45)98-54-26-39-27-55(64(54)96-31-32-7-3-1-4-8-32)99-52-18-14-37(24-46(52)74)63(87)62-70(93)80-61(72(95)100-71(94)34-9-5-2-6-10-34)44-29-41(83)30-50(86)56(44)43-23-36(13-15-48(43)84)58(67(90)81-62)78-69(92)60(39)79-68(91)59-38-21-40(82)28-42(22-38)97-53-25-35(12-16-49(53)85)57(75)66(89)76-47(20-33)65(88)77-59/h1-19,21-30,47,57-63,82-87H,20,31,75H2,(H,76,89)(H,77,88)(H,78,92)(H,79,91)(H,80,93)(H,81,90)/t47-,57+,58-,59+,60-,61+,62+,63-/m1/s1.

What are the key properties of benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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?

benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 1393.17 g/mol, XLogP of 8.16, 5 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-64-phenylmethoxy-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 135832008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).