[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C54H66N4O15 — CID 89409180

About [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 89409180) has the molecular formula C54H66N4O15 and a molecular weight of 1011.13 g/mol. Its IUPAC name is [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 89409180
• Molecular Formula: C54H66N4O15
• Molecular Weight: 1011.13 g/mol
• Exact Mass: 1010.45
• IUPAC Name: [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)c5ccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)cc5)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4
• InChI: InChI=1S/C54H66N4O15/c1-26(2)11-10-20-52(8)21-19-33-44(72-52)32(17-12-27(3)4)46-37(45(33)71-49(66)30-13-15-31(16-14-30)69-50-43(63)42(62)40(60)36(24-59)70-50)41(61)38-39(58-25-56-51(55)57-58)34-23-35(28(5)6)54(38,73-46)53(67,47(34)64)22-18-29(7)48(65)68-9/h11-16,18-19,21,25,28,34-36,38-40,42-43,50,59-60,62-63,67H,10,17,20,22-24H2,1-9H3,(H2,55,57)/b29-18-/t34?,35?,36-,38?,39?,40-,42+,43-,50-,52?,53?,54?/m0/s1
• InChIKey: PECQFVXLRLALGY-JDCXZORWSA-N
• XLogP: 4.96
• TPSA: 281.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.13
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 89409180) is [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(OC(=O)c5ccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)cc5)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4.

What is the InChIKey of [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is PECQFVXLRLALGY-JDCXZORWSA-N. The full InChI is InChI=1S/C54H66N4O15/c1-26(2)11-10-20-52(8)21-19-33-44(72-52)32(17-12-27(3)4)46-37(45(33)71-49(66)30-13-15-31(16-14-30)69-50-43(63)42(62)40(60)36(24-59)70-50)41(61)38-39(58-25-56-51(55)57-58)34-23-35(28(5)6)54(38,73-46)53(67,47(34)64)22-18-29(7)48(65)68-9/h11-16,18-19,21,25,28,34-36,38-40,42-43,50,59-60,62-63,67H,10,17,20,22-24H2,1-9H3,(H2,55,57)/b29-18-/t34?,35?,36-,38?,39?,40-,42+,43-,50-,52?,53?,54?/m0/s1.

What are the key properties of [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 1011.13 g/mol, XLogP of 4.96, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-18-[(Z)-4-methoxy-3-methyl-4-oxobut-2-enyl]-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-11-yl] 4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 89409180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).