[53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate

C78H86N4O10S2 — CID 163130730

IUPAC[53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate
SMILESCCC1=CC2=C(C#CC3C#CC4Cc5cccc(c5)CC2C2CCC5(Cc6cc(O)cc(OCO)c6-c6ccc7c(c65)OC(c5c6c(c(O)c(c53)CNCC(CO)C4COC)OC3C(C=C6)NC4CCCC(CSSC3Cc3ccccc3)C4)C7COC(C)=O)C2)NC1N
InChIInChI=1S/C78H86N4O10S2/c1-4-48-32-60-59-29-46-13-8-12-45(26-46)27-50-17-16-49(18-22-64(60)82-77(48)79)69-61(37-80-36-53(38-83)62(50)39-88-3)72(87)75-58(21-23-65-76(92-75)67(30-44-10-6-5-7-11-44)94-93-41-47-14-9-15-54(28-47)81-65)70(69)73-63(40-89-43(2)85)56-19-20-57-68-52(31-55(86)33-66(68)90-42-84)35-78(25-24-51(59)34-78)71(57)74(56)91-73/h5-8,10-13,19-21,23,26,31-33,47,49-51,53-54,59,62-63,65,67,73,76-77,80-84,86-87H,4,9,14-15,24-25,27-30,34-42,79H2,1-3H3
InChIKeyGATOZDHUSXUMJX-UHFFFAOYSA-N
MW1303.70 g/mol
LogP11.35
Rot. Bonds10

About [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate

[53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate (PubChem CID 163130730) has the molecular formula C78H86N4O10S2 and a molecular weight of 1303.70 g/mol. Its IUPAC name is [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate.

Molecular Properties

Compound Name[53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate
PubChem CID163130730
Molecular FormulaC78H86N4O10S2
Molecular Weight1303.70 g/mol
Exact Mass1302.58
IUPAC Name[53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate
SMILESCCC1=CC2=C(C#CC3C#CC4Cc5cccc(c5)CC2C2CCC5(Cc6cc(O)cc(OCO)c6-c6ccc7c(c65)OC(c5c6c(c(O)c(c53)CNCC(CO)C4COC)OC3C(C=C6)NC4CCCC(CSSC3Cc3ccccc3)C4)C7COC(C)=O)C2)NC1N
InChIInChI=1S/C78H86N4O10S2/c1-4-48-32-60-59-29-46-13-8-12-45(26-46)27-50-17-16-49(18-22-64(60)82-77(48)79)69-61(37-80-36-53(38-83)62(50)39-88-3)72(87)75-58(21-23-65-76(92-75)67(30-44-10-6-5-7-11-44)94-93-41-47-14-9-15-54(28-47)81-65)70(69)73-63(40-89-43(2)85)56-19-20-57-68-52(31-55(86)33-66(68)90-42-84)35-78(25-24-51(59)34-78)71(57)74(56)91-73/h5-8,10-13,19-21,23,26,31-33,47,49-51,53-54,59,62-63,65,67,73,76-77,80-84,86-87H,4,9,14-15,24-25,27-30,34-42,79H2,1-3H3
InChIKeyGATOZDHUSXUMJX-UHFFFAOYSA-N
XLogP11.35
TPSA206.25 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001303.70
LogP ≤ 511.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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'}

Analyze [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate?
The IUPAC name of [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate (CID 163130730) is [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate.
What is the SMILES notation for [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate?
The canonical SMILES for [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate is CCC1=CC2=C(C#CC3C#CC4Cc5cccc(c5)CC2C2CCC5(Cc6cc(O)cc(OCO)c6-c6ccc7c(c65)OC(c5c6c(c(O)c(c53)CNCC(CO)C4COC)OC3C(C=C6)NC4CCCC(CSSC3Cc3ccccc3)C4)C7COC(C)=O)C2)NC1N.
What is the InChIKey of [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate?
The InChIKey is GATOZDHUSXUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H86N4O10S2/c1-4-48-32-60-59-29-46-13-8-12-45(26-46)27-50-17-16-49(18-22-64(60)82-77(48)79)69-61(37-80-36-53(38-83)62(50)39-88-3)72(87)75-58(21-23-65-76(92-75)67(30-44-10-6-5-7-11-44)94-93-41-47-14-9-15-54(28-47)81-65)70(69)73-63(40-89-43(2)85)56-19-20-57-68-52(31-55(86)33-66(68)90-42-84)35-78(25-24-51(59)34-78)71(57)74(56)91-73/h5-8,10-13,19-21,23,26,31-33,47,49-51,53-54,59,62-63,65,67,73,76-77,80-84,86-87H,4,9,14-15,24-25,27-30,34-42,79H2,1-3H3.
What are the key properties of [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate?
[53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate has a molecular weight of 1303.70 g/mol, XLogP of 11.35, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [53-amino-34-benzyl-54-ethyl-9,38-dihydroxy-11-(hydroxymethoxy)-43-(hydroxymethyl)-44-(methoxymethyl)-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-diyn-67-yl]methyl acetate is sourced from PubChem (CID 163130730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).