methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate

C44H59N5O9 — CID 71262611

IUPACmethyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-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(OCNCCO)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H59N5O9/c1-24(2)11-10-16-42(8)17-15-29-36(57-42)28(13-12-25(3)4)38-32(37(29)56-23-46-19-20-50)35(51)33-34(49-22-47-41(45)48-49)30-21-31(26(5)6)44(33,58-38)43(54,39(30)52)18-14-27(7)40(53)55-9/h11-12,14-15,17,22,26,30-31,33-34,46,50,54H,10,13,16,18-21,23H2,1-9H3,(H2,45,48)/b27-14-
InChIKeyQZVXTEFRNYNJIM-VYYCAZPPSA-N
MW801.98 g/mol
LogP5.48
Rot. Bonds15

About methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate (PubChem CID 71262611) has the molecular formula C44H59N5O9 and a molecular weight of 801.98 g/mol. Its IUPAC name is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate
PubChem CID71262611
Molecular FormulaC44H59N5O9
Molecular Weight801.98 g/mol
Exact Mass801.43
IUPAC Namemethyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-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(OCNCCO)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4
InChIInChI=1S/C44H59N5O9/c1-24(2)11-10-16-42(8)17-15-29-36(57-42)28(13-12-25(3)4)38-32(37(29)56-23-46-19-20-50)35(51)33-34(49-22-47-41(45)48-49)30-21-31(26(5)6)44(33,58-38)43(54,39(30)52)18-14-27(7)40(53)55-9/h11-12,14-15,17,22,26,30-31,33-34,46,50,54H,10,13,16,18-21,23H2,1-9H3,(H2,45,48)/b27-14-
InChIKeyQZVXTEFRNYNJIM-VYYCAZPPSA-N
XLogP5.48
TPSA197.35 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.98
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate (CID 71262611) is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-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(OCNCCO)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4.
What is the InChIKey of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
The InChIKey is QZVXTEFRNYNJIM-VYYCAZPPSA-N. The full InChI is InChI=1S/C44H59N5O9/c1-24(2)11-10-16-42(8)17-15-29-36(57-42)28(13-12-25(3)4)38-32(37(29)56-23-46-19-20-50)35(51)33-34(49-22-47-41(45)48-49)30-21-31(26(5)6)44(33,58-38)43(54,39(30)52)18-14-27(7)40(53)55-9/h11-12,14-15,17,22,26,30-31,33-34,46,50,54H,10,13,16,18-21,23H2,1-9H3,(H2,45,48)/b27-14-.
What are the key properties of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate has a molecular weight of 801.98 g/mol, XLogP of 5.48, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-11-[(2-hydroxyethylamino)methoxy]-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-2,6-dioxapentacyclo[14.2.2.01,14.03,12.05,10]icosa-3,5(10),8,11-tetraen-18-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71262611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).