methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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

C42H50N3O10P — CID 71261135

IUPACmethyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C42H50N3O10P/c1-21(2)11-10-16-40(8)17-15-25-33(52-40)24(13-12-22(3)4)34-30(35(25)54-56(48,49)50)32-31-29(27(20-43)37(44)45-32)26-19-28-39(6,7)55-41(36(26)46,42(28,31)53-34)18-14-23(5)38(47)51-9/h11-12,14-15,17,26,28-29,45H,10,13,16,18-19,44H2,1-9H3,(H2,48,49,50)/b23-14-
InChIKeySHGPHQVALLEHLI-UCQKPKSFSA-N
MW787.85 g/mol
LogP6.61
Rot. Bonds10

About methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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-7,22,22-trimethyl-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 71261135) has the molecular formula C42H50N3O10P and a molecular weight of 787.85 g/mol. Its IUPAC name is methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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-7,22,22-trimethyl-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 CID71261135
Molecular FormulaC42H50N3O10P
Molecular Weight787.85 g/mol
Exact Mass787.32
IUPAC Namemethyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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)NC4=C1C32Oc1c(CC=C(C)C)c2c(c(OP(=O)(O)O)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C42H50N3O10P/c1-21(2)11-10-16-40(8)17-15-25-33(52-40)24(13-12-22(3)4)34-30(35(25)54-56(48,49)50)32-31-29(27(20-43)37(44)45-32)26-19-28-39(6,7)55-41(36(26)46,42(28,31)53-34)18-14-23(5)38(47)51-9/h11-12,14-15,17,26,28-29,45H,10,13,16,18-19,44H2,1-9H3,(H2,48,49,50)/b23-14-
InChIKeySHGPHQVALLEHLI-UCQKPKSFSA-N
XLogP6.61
TPSA199.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.85
LogP ≤ 56.61
H-Bond Donors ≤ 54
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-7,22,22-trimethyl-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-7,22,22-trimethyl-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-7,22,22-trimethyl-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 71261135) is methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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-7,22,22-trimethyl-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-7,22,22-trimethyl-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)NC4=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-7,22,22-trimethyl-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 SHGPHQVALLEHLI-UCQKPKSFSA-N. The full InChI is InChI=1S/C42H50N3O10P/c1-21(2)11-10-16-40(8)17-15-25-33(52-40)24(13-12-22(3)4)34-30(35(25)54-56(48,49)50)32-31-29(27(20-43)37(44)45-32)26-19-28-39(6,7)55-41(36(26)46,42(28,31)53-34)18-14-23(5)38(47)51-9/h11-12,14-15,17,26,28-29,45H,10,13,16,18-19,44H2,1-9H3,(H2,48,49,50)/b23-14-.
What are the key properties of methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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-7,22,22-trimethyl-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 787.85 g/mol, XLogP of 6.61, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-amino-16-cyano-7,22,22-trimethyl-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 71261135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).