bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate

C60H74O24 — CID 10057127

About bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate

bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate (PubChem CID 10057127) has the molecular formula C60H74O24 and a molecular weight of 1179.23 g/mol. Its IUPAC name is bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate.

Molecular Properties

• Compound Name: bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate
• PubChem CID: 10057127
• Molecular Formula: C60H74O24
• Molecular Weight: 1179.23 g/mol
• Exact Mass: 1178.46
• IUPAC Name: bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate
• SMILES: COC(=O)[C@@]12OCC34[C@H]1C(OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)CCC(=O)OC3=C(C)[C@@H]5C[C@H]6OC(=O)C(OC(=O)/C=C(\C)C(C)C)[C@@H]7C68CO[C@@]7(C(=O)OC)[C@@H](O)[C@H](O)[C@@H]8[C@@]5(C)CC3=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C60H74O24/c1-23(2)25(5)15-37(65)83-43-47-57-21-77-59(47,53(73)75-11)49(69)39(67)45(57)55(9)19-31(61)41(27(7)29(55)17-33(57)79-51(43)71)81-35(63)13-14-36(64)82-42-28(8)30-18-34-58-22-78-60(54(74)76-12,50(70)40(68)46(58)56(30,10)20-32(42)62)48(58)44(52(72)80-34)84-38(66)16-26(6)24(3)4/h15-16,23-24,29-30,33-34,39-40,43-50,67-70H,13-14,17-22H2,1-12H3/b25-15+,26-16+/t29-,30-,33+,34+,39+,40+,43?,44?,45+,46+,47+,48+,49-,50-,55-,56-,57?,58?,59+,60+/m0/s1
• InChIKey: QUZDBQTVBFVQRR-APCMKQEZSA-N
• XLogP: 2.07
• TPSA: 343.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.23
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate?

The IUPAC name of bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate (CID 10057127) is bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate.

What is the SMILES notation for bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate?

The canonical SMILES for bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate is COC(=O)[C@@]12OCC34[C@H]1C(OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)CCC(=O)OC3=C(C)[C@@H]5C[C@H]6OC(=O)C(OC(=O)/C=C(\C)C(C)C)[C@@H]7C68CO[C@@]7(C(=O)OC)[C@@H](O)[C@H](O)[C@@H]8[C@@]5(C)CC3=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O.

What is the InChIKey of bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate?

The InChIKey is QUZDBQTVBFVQRR-APCMKQEZSA-N. The full InChI is InChI=1S/C60H74O24/c1-23(2)25(5)15-37(65)83-43-47-57-21-77-59(47,53(73)75-11)49(69)39(67)45(57)55(9)19-31(61)41(27(7)29(55)17-33(57)79-51(43)71)81-35(63)13-14-36(64)82-42-28(8)30-18-34-58-22-78-60(54(74)76-12,50(70)40(68)46(58)56(30,10)20-32(42)62)48(58)44(52(72)80-34)84-38(66)16-26(6)24(3)4/h15-16,23-24,29-30,33-34,39-40,43-50,67-70H,13-14,17-22H2,1-12H3/b25-15+,26-16+/t29-,30-,33+,34+,39+,40+,43?,44?,45+,46+,47+,48+,49-,50-,55-,56-,57?,58?,59+,60+/m0/s1.

What are the key properties of bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate?

bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate has a molecular weight of 1179.23 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S,6R,8R,13S,14R,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] butanedioate is sourced from PubChem (CID 10057127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).