[53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate

C74H84N4O9S2 — CID 163173304

About [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate

[53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate (PubChem CID 163173304) has the molecular formula C74H84N4O9S2 and a molecular weight of 1237.64 g/mol. Its IUPAC name is [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate.

Molecular Properties

• Compound Name: [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate
• PubChem CID: 163173304
• Molecular Formula: C74H84N4O9S2
• Molecular Weight: 1237.64 g/mol
• Exact Mass: 1236.57
• IUPAC Name: [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate
• SMILES: COCC1C2C#CC3C#CC4=C(C=CC(N)N4)C(C4CCC5(Cc6cc(O)cc(OC)c6-c6ccc7c(c65)OC(c5c6c(c(O)c(c53)CNCC1CO)OC1CSSCC3CCCC(C3)NC1C=C6)C7COC(C)=O)C4)C1(CCCCC1)c1cccc(c1)C2
• InChI: InChI=1S/C74H84N4O9S2/c1-41(80)85-38-58-52-16-17-54-64-47(30-51(81)31-61(64)84-3)33-73-26-23-46(32-73)67-53-19-22-63(75)78-59(53)20-15-44-13-14-45(27-42-9-7-11-49(28-42)74(67)24-5-4-6-25-74)57(37-83-2)48(36-79)34-76-35-56-65(44)66(70(58)87-71(52)68(54)73)55-18-21-60-62(86-72(55)69(56)82)40-89-88-39-43-10-8-12-50(29-43)77-60/h7,9,11,16-19,21-22,28,30-31,43-46,48,50,57-58,60,62-63,67,70,76-79,81-82H,4-6,8,10,12,23-27,29,32-40,75H2,1-3H3
• InChIKey: WGPFIXUOYBZXBS-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 186.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.64
LogP ≤ 5	11.30
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 [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate?

The IUPAC name of [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate (CID 163173304) is [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate.

What is the SMILES notation for [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate?

The canonical SMILES for [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate is COCC1C2C#CC3C#CC4=C(C=CC(N)N4)C(C4CCC5(Cc6cc(O)cc(OC)c6-c6ccc7c(c65)OC(c5c6c(c(O)c(c53)CNCC1CO)OC1CSSCC3CCCC(C3)NC1C=C6)C7COC(C)=O)C4)C1(CCCCC1)c1cccc(c1)C2.

What is the InChIKey of [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate?

The InChIKey is WGPFIXUOYBZXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H84N4O9S2/c1-41(80)85-38-58-52-16-17-54-64-47(30-51(81)31-61(64)84-3)33-73-26-23-46(32-73)67-53-19-22-63(75)78-59(53)20-15-44-13-14-45(27-42-9-7-11-49(28-42)74(67)24-5-4-6-25-74)57(37-83-2)48(36-79)34-76-35-56-65(44)66(70(58)87-71(52)68(54)73)55-18-21-60-62(86-72(55)69(56)82)40-89-88-39-43-10-8-12-50(29-43)77-60/h7,9,11,16-19,21-22,28,30-31,43-46,48,50,57-58,60,62-63,67,70,76-79,81-82H,4-6,8,10,12,23-27,29,32-40,75H2,1-3H3.

What are the key properties of [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate?

[53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate has a molecular weight of 1237.64 g/mol, XLogP of 11.30, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate is sourced from PubChem (CID 163173304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).