methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate

C46H56N4O7S — CID 71261275

IUPACmethyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c(c1SCC(N)C(C)=O)C=CC(C)(CCC=C(C)C)O5)OC432
InChIInChI=1S/C46H56N4O7S/c1-24(2)12-11-17-44(9)18-16-29-37(55-44)28(14-13-25(3)4)38-33(39(29)58-23-31(47)27(6)51)35-34-36(50-21-20-48-42(50)49-35)30-22-32-43(7,8)57-45(40(30)52,46(32,34)56-38)19-15-26(5)41(53)54-10/h12-13,15-16,18,20-21,30-32,36H,11,14,17,19,22-23,47H2,1-10H3,(H,48,49)/b26-15-
InChIKeyKYXPPZSFCQPVMQ-YSMPRRRNSA-N
MW809.04 g/mol
LogP8.10
Rot. Bonds12

About methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate (PubChem CID 71261275) has the molecular formula C46H56N4O7S and a molecular weight of 809.04 g/mol. Its IUPAC name is methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate
PubChem CID71261275
Molecular FormulaC46H56N4O7S
Molecular Weight809.04 g/mol
Exact Mass808.39
IUPAC Namemethyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c(c1SCC(N)C(C)=O)C=CC(C)(CCC=C(C)C)O5)OC432
InChIInChI=1S/C46H56N4O7S/c1-24(2)12-11-17-44(9)18-16-29-37(55-44)28(14-13-25(3)4)38-33(39(29)58-23-31(47)27(6)51)35-34-36(50-21-20-48-42(50)49-35)30-22-32-43(7,8)57-45(40(30)52,46(32,34)56-38)19-15-26(5)41(53)54-10/h12-13,15-16,18,20-21,30-32,36H,11,14,17,19,22-23,47H2,1-10H3,(H,48,49)/b26-15-
InChIKeyKYXPPZSFCQPVMQ-YSMPRRRNSA-N
XLogP8.10
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.04
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate (CID 71261275) is methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(Nc5nccn51)c1c(c(CC=C(C)C)c5c(c1SCC(N)C(C)=O)C=CC(C)(CCC=C(C)C)O5)OC432.
What is the InChIKey of methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is KYXPPZSFCQPVMQ-YSMPRRRNSA-N. The full InChI is InChI=1S/C46H56N4O7S/c1-24(2)12-11-17-44(9)18-16-29-37(55-44)28(14-13-25(3)4)38-33(39(29)58-23-31(47)27(6)51)35-34-36(50-21-20-48-42(50)49-35)30-22-32-43(7,8)57-45(40(30)52,46(32,34)56-38)19-15-26(5)41(53)54-10/h12-13,15-16,18,20-21,30-32,36H,11,14,17,19,22-23,47H2,1-10H3,(H,48,49)/b26-15-.
What are the key properties of methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 809.04 g/mol, XLogP of 8.10, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[17-(2-amino-3-oxobutyl)sulfanyl-4,4,21-trimethyl-24-(3-methylbut-2-enyl)-21-(4-methylpent-3-enyl)-28-oxo-3,22,26-trioxa-9,12,14-triazaoctacyclo[13.11.1.12,7.01,5.08,27.09,13.016,25.018,23]octacosa-10,12,15(27),16,18(23),19,24-heptaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).