[46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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

C77H88N4O11S2 — CID 163144198

About [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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 163144198) has the molecular formula C77H88N4O11S2 and a molecular weight of 1309.70 g/mol. Its IUPAC name is [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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: 163144198
• Molecular Formula: C77H88N4O11S2
• Molecular Weight: 1309.70 g/mol
• Exact Mass: 1308.59
• IUPAC Name: [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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(OCO)c7-c7ccc8c(c76)OC(c6c7c(c(O)c(c63)CNC(CCCc3ccc(cc3C2)C42CCCCC2O)C1CO)OC1CSSCC2CCCC(C2)NC1C=C7)C8COC(C)=O)C5
• InChI: InChI=1S/C77H88N4O11S2/c1-41(84)89-37-59-52-17-18-54-67-48(30-51(85)31-63(67)90-40-83)33-76-26-24-46(32-76)70-53-20-23-66(78)81-61(53)21-15-44-12-13-45-28-47-29-49(77(70)25-4-3-11-65(77)86)16-14-43(47)8-6-10-60(57(35-82)58(45)36-88-2)79-34-56-68(44)69(73(59)92-74(52)71(54)76)55-19-22-62-64(91-75(55)72(56)87)39-94-93-38-42-7-5-9-50(27-42)80-62/h14,16-20,22-23,29-31,42,44-46,50,57-60,62,64-66,70,73,79-83,85-87H,3-11,24-28,32-40,78H2,1-2H3
• InChIKey: KXFRRHOONZVXAM-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 226.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.70
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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 163144198) is [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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(OCO)c7-c7ccc8c(c76)OC(c6c7c(c(O)c(c63)CNC(CCCc3ccc(cc3C2)C42CCCCC2O)C1CO)OC1CSSCC2CCCC(C2)NC1C=C7)C8COC(C)=O)C5.

What is the InChIKey of [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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 KXFRRHOONZVXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H88N4O11S2/c1-41(84)89-37-59-52-17-18-54-67-48(30-51(85)31-63(67)90-40-83)33-76-26-24-46(32-76)70-53-20-23-66(78)81-61(53)21-15-44-12-13-45-28-47-29-49(77(70)25-4-3-11-65(77)86)16-14-43(47)8-6-10-60(57(35-82)58(45)36-88-2)79-34-56-68(44)69(73(59)92-74(52)71(54)76)55-19-22-62-64(91-75(55)72(56)87)39-94-93-38-42-7-5-9-50(27-42)80-62/h14,16-20,22-23,29-31,42,44-46,50,57-60,62,64-66,70,73,79-83,85-87H,3-11,24-28,32-40,78H2,1-2H3.

What are the key properties of [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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 1309.70 g/mol, XLogP of 10.30, 7 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-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 163144198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).