methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C47H72O18 — CID 162881783

About methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 162881783) has the molecular formula C47H72O18 and a molecular weight of 925.07 g/mol. Its IUPAC name is methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 162881783
• Molecular Formula: C47H72O18
• Molecular Weight: 925.07 g/mol
• Exact Mass: 924.47
• IUPAC Name: methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: COC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC7(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)C7CC45C)C3(C)C)OCC(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C47H72O18/c1-42(2)24-10-13-45(5)25(44(24,4)12-11-27(42)62-40-36(28(50)22(49)19-60-40)64-39-34(56)31(53)32(54)35(63-39)37(57)59-7)9-8-20-21-16-43(3)14-15-47(21,26(43)17-46(20,45)6)41(58)65-38-33(55)30(52)29(51)23(18-48)61-38/h8,21-36,38-40,48-56H,9-19H2,1-7H3
• InChIKey: PWCQCKJZUFJGEP-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.07
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 162881783) is methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC7(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)C7CC45C)C3(C)C)OCC(O)C2O)C(O)C(O)C1O.

What is the InChIKey of methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is PWCQCKJZUFJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72O18/c1-42(2)24-10-13-45(5)25(44(24,4)12-11-27(42)62-40-36(28(50)22(49)19-60-40)64-39-34(56)31(53)32(54)35(63-39)37(57)59-7)9-8-20-21-16-43(3)14-15-47(21,26(43)17-46(20,45)6)41(58)65-38-33(55)30(52)29(51)23(18-48)61-38/h8,21-36,38-40,48-56H,9-19H2,1-7H3.

What are the key properties of methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 925.07 g/mol, XLogP of 0.18, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[[1,2,8,15,19,19-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 162881783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).