methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate

C46H63N5O9 — CID 71262417

IUPACmethyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C(C)C13Oc1c(CC=C(C)C)c4c(c(OCCNCCO)c1C(=O)C3C(n1cnc(N)n1)C(C)C2=O)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C46H63N5O9/c1-26(2)13-12-18-44(10)19-17-32-37(58-44)31(15-14-27(3)4)39-33(38(32)57-24-22-48-21-23-52)36(53)34-35(51-25-49-42(47)50-51)29(6)40(54)45(20-16-28(5)41(55)56-11)46(34,59-39)30(7)43(8,9)60-45/h13-14,16-17,19,25,29-30,34-35,48,52H,12,15,18,20-24H2,1-11H3,(H2,47,50)/b28-16-
InChIKeyRCHVENINZDAJLX-NTFVMDSBSA-N
MW830.04 g/mol
LogP6.32
Rot. Bonds15

About methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate

methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate (PubChem CID 71262417) has the molecular formula C46H63N5O9 and a molecular weight of 830.04 g/mol. Its IUPAC name is methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate
PubChem CID71262417
Molecular FormulaC46H63N5O9
Molecular Weight830.04 g/mol
Exact Mass829.46
IUPAC Namemethyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C(C)C13Oc1c(CC=C(C)C)c4c(c(OCCNCCO)c1C(=O)C3C(n1cnc(N)n1)C(C)C2=O)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C46H63N5O9/c1-26(2)13-12-18-44(10)19-17-32-37(58-44)31(15-14-27(3)4)39-33(38(32)57-24-22-48-21-23-52)36(53)34-35(51-25-49-42(47)50-51)29(6)40(54)45(20-16-28(5)41(55)56-11)46(34,59-39)30(7)43(8,9)60-45/h13-14,16-17,19,25,29-30,34-35,48,52H,12,15,18,20-24H2,1-11H3,(H2,47,50)/b28-16-
InChIKeyRCHVENINZDAJLX-NTFVMDSBSA-N
XLogP6.32
TPSA186.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.04
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate (CID 71262417) is methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C(C)C13Oc1c(CC=C(C)C)c4c(c(OCCNCCO)c1C(=O)C3C(n1cnc(N)n1)C(C)C2=O)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate?
The InChIKey is RCHVENINZDAJLX-NTFVMDSBSA-N. The full InChI is InChI=1S/C46H63N5O9/c1-26(2)13-12-18-44(10)19-17-32-37(58-44)31(15-14-27(3)4)39-33(38(32)57-24-22-48-21-23-52)36(53)34-35(51-25-49-42(47)50-51)29(6)40(54)45(20-16-28(5)41(55)56-11)46(34,59-39)30(7)43(8,9)60-45/h13-14,16-17,19,25,29-30,34-35,48,52H,12,15,18,20-24H2,1-11H3,(H2,47,50)/b28-16-.
What are the key properties of methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate has a molecular weight of 830.04 g/mol, XLogP of 6.32, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[10-(3-amino-1,2,4-triazol-1-yl)-14-[2-(2-hydroxyethylamino)ethoxy]-4,5,5,9,18-pentamethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-8,12-dioxo-2,6,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(21),13,15(20),16-tetraen-7-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71262417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).