[46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate

C84H94N4O9S2 — CID 163174365

About [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate

[46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate (PubChem CID 163174365) has the molecular formula C84H94N4O9S2 and a molecular weight of 1367.83 g/mol. Its IUPAC name is [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate.

Molecular Properties

• Compound Name: [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate
• PubChem CID: 163174365
• Molecular Formula: C84H94N4O9S2
• Molecular Weight: 1367.83 g/mol
• Exact Mass: 1366.65
• IUPAC Name: [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate
• SMILES: COCC1C2C#CC3C#CC4=C(C=CC(N)N4)C4C5CCC6(Cc7cc(O)cc(OC)c7-c7ccc8c(c76)OC(c6c7c(c(O)c(c63)CNC(CCCc3ccc(cc3C2)C42CCCCC2)C1CO)OC1C(C=C7)NC2CCCC(CSSC1Cc1ccccc1)C2)C8COC(C)=O)C5
• InChI: InChI=1S/C84H94N4O9S2/c1-47(90)95-45-66-59-23-24-61-73-55(38-58(91)39-70(73)94-3)41-83-33-30-53(40-83)76-60-26-29-72(85)88-68(60)27-21-51-18-19-52-36-54-37-56(84(76)31-8-5-9-32-84)22-20-50(54)15-11-17-67(64(43-89)65(52)44-93-2)86-42-63-74(51)75(79(66)96-80(59)77(61)83)62-25-28-69-82(97-81(62)78(63)92)71(35-48-12-6-4-7-13-48)99-98-46-49-14-10-16-57(34-49)87-69/h4,6-7,12-13,20,22-26,28-29,37-39,49,51-53,57,64-67,69,71-72,76,79,82,86-89,91-92H,5,8-11,14-17,30-36,40-46,85H2,1-3H3
• InChIKey: WQVQJIJSOTXCIC-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 186.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1367.83
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate?

The IUPAC name of [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate (CID 163174365) is [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate.

What is the SMILES notation for [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate?

The canonical SMILES for [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate is COCC1C2C#CC3C#CC4=C(C=CC(N)N4)C4C5CCC6(Cc7cc(O)cc(OC)c7-c7ccc8c(c76)OC(c6c7c(c(O)c(c63)CNC(CCCc3ccc(cc3C2)C42CCCCC2)C1CO)OC1C(C=C7)NC2CCCC(CSSC1Cc1ccccc1)C2)C8COC(C)=O)C5.

What is the InChIKey of [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate?

The InChIKey is WQVQJIJSOTXCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H94N4O9S2/c1-47(90)95-45-66-59-23-24-61-73-55(38-58(91)39-70(73)94-3)41-83-33-30-53(40-83)76-60-26-29-72(85)88-68(60)27-21-51-18-19-52-36-54-37-56(84(76)31-8-5-9-32-84)22-20-50(54)15-11-17-67(64(43-89)65(52)44-93-2)86-42-63-74(51)75(79(66)96-80(59)77(61)83)62-25-28-69-82(97-81(62)78(63)92)71(35-48-12-6-4-7-13-48)99-98-46-49-14-10-16-57(34-49)87-69/h4,6-7,12-13,20,22-26,28-29,37-39,49,51-53,57,64-67,69,71-72,76,79,82,86-89,91-92H,5,8-11,14-17,30-36,40-46,85H2,1-3H3.

What are the key properties of [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate?

[46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate has a molecular weight of 1367.83 g/mol, XLogP of 13.62, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate is sourced from PubChem (CID 163174365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).