methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate

C56H66N2O13 — CID 46849707

About methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate

methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate (PubChem CID 46849707) has the molecular formula C56H66N2O13 and a molecular weight of 975.14 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate
• PubChem CID: 46849707
• Molecular Formula: C56H66N2O13
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.46
• IUPAC Name: methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate
• SMILES: COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
• InChI: InChI=1S/C56H66N2O13/c1-27(2)13-12-20-53(8)21-19-33-45(69-53)32(17-16-28(3)4)47-39(46(33)68-51-44(63)43(62)42(61)35(26-59)67-51)56-48-37(38-40(58(56)24-23-57-56)30-14-10-11-15-31(30)41(38)60)34-25-36-52(6,7)71-54(49(34)64,55(36,48)70-47)22-18-29(5)50(65)66-9/h10-11,13-16,18-19,21,34-37,42-44,48,51,57,59,61-63H,12,17,20,22-26H2,1-9H3/b29-18-/t34?,35-,36?,37?,42-,43+,44-,48?,51+,53?,54?,55?,56?/m0/s1
• InChIKey: OCDZYDWIZBKFAJ-RBTNFKSSSA-N
• XLogP: 5.60
• TPSA: 202.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate?

The IUPAC name of methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate (CID 46849707) is methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate.

What is the SMILES notation for methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate?

The canonical SMILES for methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6.

What is the InChIKey of methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate?

The InChIKey is OCDZYDWIZBKFAJ-RBTNFKSSSA-N. The full InChI is InChI=1S/C56H66N2O13/c1-27(2)13-12-20-53(8)21-19-33-45(69-53)32(17-16-28(3)4)47-39(46(33)68-51-44(63)43(62)42(61)35(26-59)67-51)56-48-37(38-40(58(56)24-23-57-56)30-14-10-11-15-31(30)41(38)60)34-25-36-52(6,7)71-54(49(34)64,55(36,48)70-47)22-18-29(5)50(65)66-9/h10-11,13-16,18-19,21,34-37,42-44,48,51,57,59,61-63H,12,17,20,22-26H2,1-9H3/b29-18-/t34?,35-,36?,37?,42-,43+,44-,48?,51+,53?,54?,55?,56?/m0/s1.

What are the key properties of methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate?

methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate has a molecular weight of 975.14 g/mol, XLogP of 5.60, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-methyl-4-[7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]but-2-enoate is sourced from PubChem (CID 46849707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).