methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate

C43H51N3O7 — CID 71261105

IUPACmethyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(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(O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C43H51N3O7/c1-22(2)12-11-17-41(8)18-16-25-34(47)31-33-32-30(28(21-44)38(45)46(33)9)27-20-29-40(6,7)53-42(37(27)48,19-15-24(5)39(49)50-10)43(29,32)52-36(31)26(35(25)51-41)14-13-23(3)4/h12-13,15-16,18,27,29-30,47H,11,14,17,19-20,45H2,1-10H3/b24-15-
InChIKeyPPGYWGYIPIAHGI-IWIPYMOSSA-N
MW721.89 g/mol
LogP7.19
Rot. Bonds8

About methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate (PubChem CID 71261105) has the molecular formula C43H51N3O7 and a molecular weight of 721.89 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate
PubChem CID71261105
Molecular FormulaC43H51N3O7
Molecular Weight721.89 g/mol
Exact Mass721.37
IUPAC Namemethyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(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(O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C43H51N3O7/c1-22(2)12-11-17-41(8)18-16-25-34(47)31-33-32-30(28(21-44)38(45)46(33)9)27-20-29-40(6,7)53-42(37(27)48,19-15-24(5)39(49)50-10)43(29,32)52-36(31)26(35(25)51-41)14-13-23(3)4/h12-13,15-16,18,27,29-30,47H,11,14,17,19-20,45H2,1-10H3/b24-15-
InChIKeyPPGYWGYIPIAHGI-IWIPYMOSSA-N
XLogP7.19
TPSA144.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(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-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate (CID 71261105) is methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(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(O)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
The InChIKey is PPGYWGYIPIAHGI-IWIPYMOSSA-N. The full InChI is InChI=1S/C43H51N3O7/c1-22(2)12-11-17-41(8)18-16-25-34(47)31-33-32-30(28(21-44)38(45)46(33)9)27-20-29-40(6,7)53-42(37(27)48,19-15-24(5)39(49)50-10)43(29,32)52-36(31)26(35(25)51-41)14-13-23(3)4/h12-13,15-16,18,27,29-30,47H,11,14,17,19-20,45H2,1-10H3/b24-15-.
What are the key properties of methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate has a molecular weight of 721.89 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-amino-16-cyano-11-hydroxy-7,14,22,22-tetramethyl-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(12),4,8,10,13(24),15-hexaen-20-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).