methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate

C43H58N4O8 — CID 71262464

IUPACmethyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C(C)C(n2cnc(N)n2)C2C(=O)c3c(OC)c4c(c(CC=C(C)C)c3OC21C(C)C(C)C)OC(C)(CCC=C(C)C)C=C4
InChIInChI=1S/C43H58N4O8/c1-23(2)14-13-19-41(10)20-18-30-35(54-41)29(16-15-24(3)4)37-31(36(30)52-11)34(48)32-33(47-22-45-40(44)46-47)27(8)38(49)42(51,21-17-26(7)39(50)53-12)43(32,55-37)28(9)25(5)6/h14-15,17-18,20,22,25,27-28,32-33,51H,13,16,19,21H2,1-12H3,(H2,44,46)/b26-17-
InChIKeyKBWLLASMNKMEIZ-ONUIUJJFSA-N
MW758.96 g/mol
LogP7.21
Rot. Bonds12

About methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate

methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate (PubChem CID 71262464) has the molecular formula C43H58N4O8 and a molecular weight of 758.96 g/mol. Its IUPAC name is methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate
PubChem CID71262464
Molecular FormulaC43H58N4O8
Molecular Weight758.96 g/mol
Exact Mass758.43
IUPAC Namemethyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C(C)C(n2cnc(N)n2)C2C(=O)c3c(OC)c4c(c(CC=C(C)C)c3OC21C(C)C(C)C)OC(C)(CCC=C(C)C)C=C4
InChIInChI=1S/C43H58N4O8/c1-23(2)14-13-19-41(10)20-18-30-35(54-41)29(16-15-24(3)4)37-31(36(30)52-11)34(48)32-33(47-22-45-40(44)46-47)27(8)38(49)42(51,21-17-26(7)39(50)53-12)43(32,55-37)28(9)25(5)6/h14-15,17-18,20,22,25,27-28,32-33,51H,13,16,19,21H2,1-12H3,(H2,44,46)/b26-17-
InChIKeyKBWLLASMNKMEIZ-ONUIUJJFSA-N
XLogP7.21
TPSA165.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 57.21
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-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate (CID 71262464) is methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC1(O)C(=O)C(C)C(n2cnc(N)n2)C2C(=O)c3c(OC)c4c(c(CC=C(C)C)c3OC21C(C)C(C)C)OC(C)(CCC=C(C)C)C=C4.
What is the InChIKey of methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate?
The InChIKey is KBWLLASMNKMEIZ-ONUIUJJFSA-N. The full InChI is InChI=1S/C43H58N4O8/c1-23(2)14-13-19-41(10)20-18-30-35(54-41)29(16-15-24(3)4)37-31(36(30)52-11)34(48)32-33(47-22-45-40(44)46-47)27(8)38(49)42(51,21-17-26(7)39(50)53-12)43(32,55-37)28(9)25(5)6/h14-15,17-18,20,22,25,27-28,32-33,51H,13,16,19,21H2,1-12H3,(H2,44,46)/b26-17-.
What are the key properties of methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate has a molecular weight of 758.96 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[7-(3-amino-1,2,4-triazol-1-yl)-10-hydroxy-5-methoxy-2,8-dimethyl-10a-(3-methylbutan-2-yl)-12-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-6,9-dioxo-7,8-dihydro-6aH-pyrano[3,2-b]xanthen-10-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71262464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).