[42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate

C87H96N4O11S2 — CID 163132906

IUPAC[42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate
SMILESCCC1=CC2=C(C#CC3C#CC4Cc5cccc(c5)C56CCCCC5(O)C=C5CCC7c8cc(O)cc(OCO)c8-c8ccc9c(c8C78CCC5(C8)C26)OC(c2c5c(c(O)c(c23)CNCC(CO)C4COC)OC2C(C=C5)NC3CCCC(CSSC2Cc2ccccc2)C3)C9COC(C)=O)NC1N
InChIInChI=1S/C87H96N4O11S2/c1-4-52-36-64-69(91-83(52)88)26-20-53-18-19-54-32-50-14-10-16-56(33-50)87-29-9-8-28-86(87,97)39-57-21-25-68-63-37-59(95)38-71(100-47-93)74(63)61-23-22-60-67(44-99-48(2)94)78(101-79(60)76(61)85(68)31-30-84(57,46-85)82(64)87)75-62-24-27-70-81(102-80(62)77(96)65(73(53)75)41-89-40-55(42-92)66(54)43-98-3)72(35-49-12-6-5-7-13-49)104-103-45-51-15-11-17-58(34-51)90-70/h5-7,10,12-14,16,22-24,27,33,36-39,51,53-55,58,66-68,70,72,78,81-83,89-93,95-97H,4,8-9,11,15,17,21,25,28-32,34-35,40-47,88H2,1-3H3
InChIKeyGVIPVQXSLQJUHQ-UHFFFAOYSA-N
MW1437.88 g/mol
LogP13.00
Rot. Bonds10

About [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate

[42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate (PubChem CID 163132906) has the molecular formula C87H96N4O11S2 and a molecular weight of 1437.88 g/mol. Its IUPAC name is [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate.

Molecular Properties

Compound Name[42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate
PubChem CID163132906
Molecular FormulaC87H96N4O11S2
Molecular Weight1437.88 g/mol
Exact Mass1436.65
IUPAC Name[42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate
SMILESCCC1=CC2=C(C#CC3C#CC4Cc5cccc(c5)C56CCCCC5(O)C=C5CCC7c8cc(O)cc(OCO)c8-c8ccc9c(c8C78CCC5(C8)C26)OC(c2c5c(c(O)c(c23)CNCC(CO)C4COC)OC2C(C=C5)NC3CCCC(CSSC2Cc2ccccc2)C3)C9COC(C)=O)NC1N
InChIInChI=1S/C87H96N4O11S2/c1-4-52-36-64-69(91-83(52)88)26-20-53-18-19-54-32-50-14-10-16-56(33-50)87-29-9-8-28-86(87,97)39-57-21-25-68-63-37-59(95)38-71(100-47-93)74(63)61-23-22-60-67(44-99-48(2)94)78(101-79(60)76(61)85(68)31-30-84(57,46-85)82(64)87)75-62-24-27-70-81(102-80(62)77(96)65(73(53)75)41-89-40-55(42-92)66(54)43-98-3)72(35-49-12-6-5-7-13-49)104-103-45-51-15-11-17-58(34-51)90-70/h5-7,10,12-14,16,22-24,27,33,36-39,51,53-55,58,66-68,70,72,78,81-83,89-93,95-97H,4,8-9,11,15,17,21,25,28-32,34-35,40-47,88H2,1-3H3
InChIKeyGVIPVQXSLQJUHQ-UHFFFAOYSA-N
XLogP13.00
TPSA226.48 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001437.88
LogP ≤ 513.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate?
The IUPAC name of [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate (CID 163132906) is [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate.
What is the SMILES notation for [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate?
The canonical SMILES for [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate is CCC1=CC2=C(C#CC3C#CC4Cc5cccc(c5)C56CCCCC5(O)C=C5CCC7c8cc(O)cc(OCO)c8-c8ccc9c(c8C78CCC5(C8)C26)OC(c2c5c(c(O)c(c23)CNCC(CO)C4COC)OC2C(C=C5)NC3CCCC(CSSC2Cc2ccccc2)C3)C9COC(C)=O)NC1N.
What is the InChIKey of [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate?
The InChIKey is GVIPVQXSLQJUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H96N4O11S2/c1-4-52-36-64-69(91-83(52)88)26-20-53-18-19-54-32-50-14-10-16-56(33-50)87-29-9-8-28-86(87,97)39-57-21-25-68-63-37-59(95)38-71(100-47-93)74(63)61-23-22-60-67(44-99-48(2)94)78(101-79(60)76(61)85(68)31-30-84(57,46-85)82(64)87)75-62-24-27-70-81(102-80(62)77(96)65(73(53)75)41-89-40-55(42-92)66(54)43-98-3)72(35-49-12-6-5-7-13-49)104-103-45-51-15-11-17-58(34-51)90-70/h5-7,10,12-14,16,22-24,27,33,36-39,51,53-55,58,66-68,70,72,78,81-83,89-93,95-97H,4,8-9,11,15,17,21,25,28-32,34-35,40-47,88H2,1-3H3.
What are the key properties of [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate?
[42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate has a molecular weight of 1437.88 g/mol, XLogP of 13.00, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [42-amino-63-benzyl-41-ethyl-13,21,67-trihydroxy-23-(hydroxymethoxy)-72-(hydroxymethyl)-73-(methoxymethyl)-31,65-dioxa-61,62-dithia-43,54,70-triazaheptadecacyclo[45.26.2.13,7.134,37.155,59.08,13.08,38.015,37.018,34.019,24.025,33.028,32.030,49.039,44.048,68.050,66.053,64]octaheptaconta-3(78),4,6,14,19(24),20,22,25(33),26,28(32),39(44),40,48(68),49,51,66-hexadecaen-45,74-diyn-29-yl]methyl acetate is sourced from PubChem (CID 163132906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).