methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

C47H62N4O13 — CID 71262623

About methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 71262623) has the molecular formula C47H62N4O13 and a molecular weight of 891.03 g/mol. Its IUPAC name is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 Name: methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: 71262623
• Molecular Formula: C47H62N4O13
• Molecular Weight: 891.03 g/mol
• Exact Mass: 890.43
• IUPAC Name: methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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
• SMILES: COC(=O)/C(C)=C\CC1(O)C(=O)C2CC(C(C)C)C13Oc1c(CC=C(C)C)c4c(c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c1C(=O)C3C2n1cnc(N)n1)C=CC(C)(CCC=C(C)C)O4
• InChI: InChI=1S/C47H62N4O13/c1-22(2)11-10-16-45(8)17-15-27-38(63-45)26(13-12-23(3)4)40-31(39(27)62-43-37(56)36(55)34(53)30(20-52)61-43)35(54)32-33(51-21-49-44(48)50-51)28-19-29(24(5)6)47(32,64-40)46(59,41(28)57)18-14-25(7)42(58)60-9/h11-12,14-15,17,21,24,28-30,32-34,36-37,43,52-53,55-56,59H,10,13,16,18-20H2,1-9H3,(H2,48,50)/b25-14-/t28?,29?,30-,32?,33?,34-,36+,37-,43+,45?,46?,47?/m0/s1
• InChIKey: FJSLUEDMNWRXRJ-UFTSDSDYSA-N
• XLogP: 3.75
• TPSA: 255.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.03
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 71262623) is methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)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-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 FJSLUEDMNWRXRJ-UFTSDSDYSA-N. The full InChI is InChI=1S/C47H62N4O13/c1-22(2)11-10-16-45(8)17-15-27-38(63-45)26(13-12-23(3)4)40-31(39(27)62-43-37(56)36(55)34(53)30(20-52)61-43)35(54)32-33(51-21-49-44(48)50-51)28-19-29(24(5)6)47(32,64-40)46(59,41(28)57)18-14-25(7)42(58)60-9/h11-12,14-15,17,21,24,28-30,32-34,36-37,43,52-53,55-56,59H,10,13,16,18-20H2,1-9H3,(H2,48,50)/b25-14-/t28?,29?,30-,32?,33?,34-,36+,37-,43+,45?,46?,47?/m0/s1.

What are the key properties of methyl (Z)-4-[15-(3-amino-1,2,4-triazol-1-yl)-18-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 891.03 g/mol, XLogP of 3.75, 13 rotatable bonds, 6 hydrogen bond donors, and 17 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-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-13,17-dioxo-19-propan-2-yl-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 71262623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).