methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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

C43H52N3O10P — CID 71261143

IUPACmethyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C43H52N3O10P/c1-22(2)12-11-17-41(8)18-16-26-34(53-41)25(14-13-23(3)4)35-31(36(26)55-57(49,50)51)33-32-30(28(21-44)38(45)46(33)9)27-20-29-40(6,7)56-42(37(27)47,43(29,32)54-35)19-15-24(5)39(48)52-10/h12-13,15-16,18,27,29-30H,11,14,17,19-20,45H2,1-10H3,(H2,49,50,51)/b24-15-
InChIKeyHVXDWNNUOQVUNR-IWIPYMOSSA-N
MW801.87 g/mol
LogP6.95
Rot. Bonds10

About methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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 71261143) has the molecular formula C43H52N3O10P and a molecular weight of 801.87 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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 CID71261143
Molecular FormulaC43H52N3O10P
Molecular Weight801.87 g/mol
Exact Mass801.34
IUPAC Namemethyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C43H52N3O10P/c1-22(2)12-11-17-41(8)18-16-26-34(53-41)25(14-13-23(3)4)35-31(36(26)55-57(49,50)51)33-32-30(28(21-44)38(45)46(33)9)27-20-29-40(6,7)56-42(37(27)47,43(29,32)54-35)19-15-24(5)39(48)52-10/h12-13,15-16,18,27,29-30H,11,14,17,19-20,45H2,1-10H3,(H2,49,50,51)/b24-15-
InChIKeyHVXDWNNUOQVUNR-IWIPYMOSSA-N
XLogP6.95
TPSA190.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.87
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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 71261143) is methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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 HVXDWNNUOQVUNR-IWIPYMOSSA-N. The full InChI is InChI=1S/C43H52N3O10P/c1-22(2)12-11-17-41(8)18-16-26-34(53-41)25(14-13-23(3)4)35-31(36(26)55-57(49,50)51)33-32-30(28(21-44)38(45)46(33)9)27-20-29-40(6,7)56-42(37(27)47,43(29,32)54-35)19-15-24(5)39(48)52-10/h12-13,15-16,18,27,29-30H,11,14,17,19-20,45H2,1-10H3,(H2,49,50,51)/b24-15-.
What are the key properties of methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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 801.87 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-amino-16-cyano-7,14,22,22-tetramethyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-19-oxo-11-phosphonooxy-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 71261143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).