methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

C47H60N4O13 — CID 71261188

About methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (PubChem CID 71261188) has the molecular formula C47H60N4O13 and a molecular weight of 889.01 g/mol. Its IUPAC name is methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
• PubChem CID: 71261188
• Molecular Formula: C47H60N4O13
• Molecular Weight: 889.01 g/mol
• Exact Mass: 888.42
• IUPAC Name: methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C47H60N4O13/c1-22(2)11-10-16-45(8)17-15-26-37(62-45)25(13-12-23(3)4)39-30(38(26)61-42-36(56)35(55)33(53)28(20-52)60-42)34(54)31-32(51-21-49-43(48)50-51)27-19-29-44(6,7)64-46(40(27)57,47(29,31)63-39)18-14-24(5)41(58)59-9/h11-12,14-15,17,21,27-29,31-33,35-36,42,52-53,55-56H,10,13,16,18-20H2,1-9H3,(H2,48,50)/b24-14-/t27?,28-,29?,31?,32?,33-,35+,36-,42+,45?,46?,47?/m0/s1
• InChIKey: INCALZXYCOQPPD-ANHQHJRYSA-N
• XLogP: 3.91
• TPSA: 244.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.01
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
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-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (CID 71261188) is methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C(n1cnc(N)n1)C1C(=O)c4c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

The InChIKey is INCALZXYCOQPPD-ANHQHJRYSA-N. The full InChI is InChI=1S/C47H60N4O13/c1-22(2)11-10-16-45(8)17-15-26-37(62-45)25(13-12-23(3)4)39-30(38(26)61-42-36(56)35(55)33(53)28(20-52)60-42)34(54)31-32(51-21-49-43(48)50-51)27-19-29-44(6,7)64-46(40(27)57,47(29,31)63-39)18-14-24(5)41(58)59-9/h11-12,14-15,17,21,27-29,31-33,35-36,42,52-53,55-56H,10,13,16,18-20H2,1-9H3,(H2,48,50)/b24-14-/t27?,28-,29?,31?,32?,33-,35+,36-,42+,45?,46?,47?/m0/s1.

What are the key properties of methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate?

methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate has a molecular weight of 889.01 g/mol, XLogP of 3.91, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[16-(3-amino-1,2,4-triazol-1-yl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71261188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).