[53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate

C80H88N4O10S2 — CID 163121114

About [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate

[53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate (PubChem CID 163121114) has the molecular formula C80H88N4O10S2 and a molecular weight of 1329.74 g/mol. Its IUPAC name is [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate.

Molecular Properties

• Compound Name: [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate
• PubChem CID: 163121114
• Molecular Formula: C80H88N4O10S2
• Molecular Weight: 1329.74 g/mol
• Exact Mass: 1328.59
• IUPAC Name: [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate
• SMILES: COCC1C(CO)CNCc2c(O)c3c(c4c2C2C#CC5=C(C=CC(N)N5)C(Cc5cccc(c5)C5(CCCC5)C1C#C2)C1CCC2(Cc5cc(O)cc(OCO)c5-c5ccc6c(c52)OC4C6COC(C)=O)C1)C=CC1NC2CCCC(CSSC(Cc4ccccc4)C1O3)C2
• InChI: InChI=1S/C80H88N4O10S2/c1-45(87)91-42-63-57-18-19-58-70-51(34-55(88)35-67(70)92-44-86)37-79-29-26-50(36-79)60-32-47-12-8-14-53(30-47)80(27-6-7-28-80)64-22-16-49(17-23-65-56(60)21-25-69(81)84-65)71-61(39-82-38-52(40-85)62(64)41-90-2)74(89)77-59(72(71)75(63)93-76(57)73(58)79)20-24-66-78(94-77)68(33-46-10-4-3-5-11-46)96-95-43-48-13-9-15-54(31-48)83-66/h3-5,8,10-12,14,18-21,24-25,30,34-35,48-50,52,54,60,62-64,66,68-69,75,78,82-86,88-89H,6-7,9,13,15,26-29,31-33,36-44,81H2,1-2H3
• InChIKey: BONCXVMVQUHWIB-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 206.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1329.74
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate?

The IUPAC name of [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate (CID 163121114) is [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate.

What is the SMILES notation for [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate?

The canonical SMILES for [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate is COCC1C(CO)CNCc2c(O)c3c(c4c2C2C#CC5=C(C=CC(N)N5)C(Cc5cccc(c5)C5(CCCC5)C1C#C2)C1CCC2(Cc5cc(O)cc(OCO)c5-c5ccc6c(c52)OC4C6COC(C)=O)C1)C=CC1NC2CCCC(CSSC(Cc4ccccc4)C1O3)C2.

What is the InChIKey of [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate?

The InChIKey is BONCXVMVQUHWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H88N4O10S2/c1-45(87)91-42-63-57-18-19-58-70-51(34-55(88)35-67(70)92-44-86)37-79-29-26-50(36-79)60-32-47-12-8-14-53(30-47)80(27-6-7-28-80)64-22-16-49(17-23-65-56(60)21-25-69(81)84-65)71-61(39-82-38-52(40-85)62(64)41-90-2)74(89)77-59(72(71)75(63)93-76(57)73(58)79)20-24-66-78(94-77)68(33-46-10-4-3-5-11-46)96-95-43-48-13-9-15-54(31-48)83-66/h3-5,8,10-12,14,18-21,24-25,30,34-35,48-50,52,54,60,62-64,66,68-69,75,78,82-86,88-89H,6-7,9,13,15,26-29,31-33,36-44,81H2,1-2H3.

What are the key properties of [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate?

[53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate has a molecular weight of 1329.74 g/mol, XLogP of 11.84, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [53-amino-34-benzyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-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(64),59,61-pentadecaen-46,49-diyne-63,1'-cyclopentane]-67-yl]methyl acetate is sourced from PubChem (CID 163121114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).