methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate

C46H58N4O8 — CID 71261136

IUPACmethyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OCCNCCO)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C46H58N4O8/c1-25(2)11-10-16-44(8)17-15-29-37(56-44)28(13-12-26(3)4)39-34(38(29)55-22-20-49-19-21-51)36-35-33(31(24-47)41(48)50-36)30-23-32-43(6,7)58-45(40(30)52,46(32,35)57-39)18-14-27(5)42(53)54-9/h11-12,14-15,17,30,32-33,49-51H,10,13,16,18-23,48H2,1-9H3/b27-14-
InChIKeyPCYQKMJIMWYWCO-VYYCAZPPSA-N
MW794.99 g/mol
LogP6.10
Rot. Bonds14

About methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate (PubChem CID 71261136) has the molecular formula C46H58N4O8 and a molecular weight of 794.99 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
PubChem CID71261136
Molecular FormulaC46H58N4O8
Molecular Weight794.99 g/mol
Exact Mass794.43
IUPAC Namemethyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OCCNCCO)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C46H58N4O8/c1-25(2)11-10-16-44(8)17-15-29-37(56-44)28(13-12-26(3)4)39-34(38(29)55-22-20-49-19-21-51)36-35-33(31(24-47)41(48)50-36)30-23-32-43(6,7)58-45(40(30)52,46(32,35)57-39)18-14-27(5)42(53)54-9/h11-12,14-15,17,30,32-33,49-51H,10,13,16,18-23,48H2,1-9H3/b27-14-
InChIKeyPCYQKMJIMWYWCO-VYYCAZPPSA-N
XLogP6.10
TPSA174.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.99
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate (CID 71261136) is methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OCCNCCO)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
The InChIKey is PCYQKMJIMWYWCO-VYYCAZPPSA-N. The full InChI is InChI=1S/C46H58N4O8/c1-25(2)11-10-16-44(8)17-15-29-37(56-44)28(13-12-26(3)4)39-34(38(29)55-22-20-49-19-21-51)36-35-33(31(24-47)41(48)50-36)30-23-32-43(6,7)58-45(40(30)52,46(32,35)57-39)18-14-27(5)42(53)54-9/h11-12,14-15,17,30,32-33,49-51H,10,13,16,18-23,48H2,1-9H3/b27-14-.
What are the key properties of methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate has a molecular weight of 794.99 g/mol, XLogP of 6.10, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-amino-16-cyano-11-[2-(2-hydroxyethylamino)ethoxy]-7,22,22-trimethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-2,6,21-trioxa-14-azaheptacyclo[11.10.1.118,23.01,20.03,12.05,10.017,24]pentacosa-3,5(10),8,11,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).