methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate

C43H53N3O7 — CID 71261117

IUPACmethyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2n2ccnc2N1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C43H53N3O7/c1-23(2)12-11-17-41(8)18-16-28-35(52-41)27(14-13-24(3)4)37-31(36(28)50-9)33-32-34(46-21-20-44-40(46)45-33)29-22-30(25(5)6)43(32,53-37)42(49,38(29)47)19-15-26(7)39(48)51-10/h12-13,15-16,18,20-21,25,29-30,34,49H,11,14,17,19,22H2,1-10H3,(H,44,45)/b26-15-
InChIKeyJVNVJQSWIRUPSW-YSMPRRRNSA-N
MW723.91 g/mol
LogP7.94
Rot. Bonds10

About methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate

methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate (PubChem CID 71261117) has the molecular formula C43H53N3O7 and a molecular weight of 723.91 g/mol. Its IUPAC name is methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate
PubChem CID71261117
Molecular FormulaC43H53N3O7
Molecular Weight723.91 g/mol
Exact Mass723.39
IUPAC Namemethyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2n2ccnc2N1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C43H53N3O7/c1-23(2)12-11-17-41(8)18-16-28-35(52-41)27(14-13-24(3)4)37-31(36(28)50-9)33-32-34(46-21-20-44-40(46)45-33)29-22-30(25(5)6)43(32,53-37)42(49,38(29)47)19-15-26(7)39(48)51-10/h12-13,15-16,18,20-21,25,29-30,34,49H,11,14,17,19,22H2,1-10H3,(H,44,45)/b26-15-
InChIKeyJVNVJQSWIRUPSW-YSMPRRRNSA-N
XLogP7.94
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.91
LogP ≤ 57.94
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-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate (CID 71261117) is methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC)c1C1=C3C2n2ccnc2N1)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate?
The InChIKey is JVNVJQSWIRUPSW-YSMPRRRNSA-N. The full InChI is InChI=1S/C43H53N3O7/c1-23(2)12-11-17-41(8)18-16-28-35(52-41)27(14-13-24(3)4)37-31(36(28)50-9)33-32-34(46-21-20-44-40(46)45-33)29-22-30(25(5)6)43(32,53-37)42(49,38(29)47)19-15-26(7)39(48)51-10/h12-13,15-16,18,20-21,25,29-30,34,49H,11,14,17,19,22H2,1-10H3,(H,44,45)/b26-15-.
What are the key properties of methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate has a molecular weight of 723.91 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[23-hydroxy-11-methoxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,19-triazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).