[15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate

C45H53ClN4O8 — CID 89409315

IUPAC[15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)CCl)C2=C4C(C(C#N)=C(N)N2)C2CC5C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C2=O)C45O3)O1
InChIInChI=1S/C45H53ClN4O8/c1-23(2)10-9-15-43(8)16-14-27-36(56-43)26(12-11-24(3)4)38-33(37(27)55-31(52)21-46)35-34-32(29(22-47)40(48)50-35)28-20-30-42(6,7)58-44(39(28)53,45(30,34)57-38)17-13-25(5)41(54)49-18-19-51/h10-11,13-14,16,28,30,32,50-51H,9,12,15,17-21,48H2,1-8H3,(H,49,54)/b25-13-
InChIKeyOXWFJYQKPVHXHW-MXAYSNPKSA-N
MW813.39 g/mol
LogP6.22
Rot. Bonds12

About [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate

[15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate (PubChem CID 89409315) has the molecular formula C45H53ClN4O8 and a molecular weight of 813.39 g/mol. Its IUPAC name is [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate.

Molecular Properties

Compound Name[15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate
PubChem CID89409315
Molecular FormulaC45H53ClN4O8
Molecular Weight813.39 g/mol
Exact Mass812.36
IUPAC Name[15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)CCl)C2=C4C(C(C#N)=C(N)N2)C2CC5C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C2=O)C45O3)O1
InChIInChI=1S/C45H53ClN4O8/c1-23(2)10-9-15-43(8)16-14-27-36(56-43)26(12-11-24(3)4)38-33(37(27)55-31(52)21-46)35-34-32(29(22-47)40(48)50-35)28-20-30-42(6,7)58-44(39(28)53,45(30,34)57-38)17-13-25(5)41(54)49-18-19-51/h10-11,13-14,16,28,30,32,50-51H,9,12,15,17-21,48H2,1-8H3,(H,49,54)/b25-13-
InChIKeyOXWFJYQKPVHXHW-MXAYSNPKSA-N
XLogP6.22
TPSA182.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.39
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate?
The IUPAC name of [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate (CID 89409315) is [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate.
What is the SMILES notation for [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate?
The canonical SMILES for [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OC(=O)CCl)C2=C4C(C(C#N)=C(N)N2)C2CC5C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C2=O)C45O3)O1.
What is the InChIKey of [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate?
The InChIKey is OXWFJYQKPVHXHW-MXAYSNPKSA-N. The full InChI is InChI=1S/C45H53ClN4O8/c1-23(2)10-9-15-43(8)16-14-27-36(56-43)26(12-11-24(3)4)38-33(37(27)55-31(52)21-46)35-34-32(29(22-47)40(48)50-35)28-20-30-42(6,7)58-44(39(28)53,45(30,34)57-38)17-13-25(5)41(54)49-18-19-51/h10-11,13-14,16,28,30,32,50-51H,9,12,15,17-21,48H2,1-8H3,(H,49,54)/b25-13-.
What are the key properties of [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate?
[15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate has a molecular weight of 813.39 g/mol, XLogP of 6.22, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [15-amino-16-cyano-20-[(Z)-4-(2-hydroxyethylamino)-3-methyl-4-oxobut-2-enyl]-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-11-yl] 2-chloroacetate is sourced from PubChem (CID 89409315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).