[4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

C55H82O26 — CID 162852192

About [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

[4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 162852192) has the molecular formula C55H82O26 and a molecular weight of 1159.23 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• PubChem CID: 162852192
• Molecular Formula: C55H82O26
• Molecular Weight: 1159.23 g/mol
• Exact Mass: 1158.51
• IUPAC Name: [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES: C=C1COC2(OC3CC4C5CC=C6CC(O)CC(OC7OCC(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(OC(C)=O)C(OC(C)=O)C7OC(C)=O)C6(C)C5CCC4(C)C3C2C)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C55H82O26/c1-20-17-71-55(48(68)42(20)78-50-41(67)39(65)38(64)34(16-56)76-50)21(2)36-33(81-55)15-30-28-10-9-26-13-27(60)14-35(54(26,8)29(28)11-12-53(30,36)7)77-51-46(44(32(62)19-70-51)79-49-40(66)37(63)31(61)18-69-49)80-52-47(75-25(6)59)45(74-24(5)58)43(22(3)72-52)73-23(4)57/h9,21-22,27-52,56,60-68H,1,10-19H2,2-8H3
• InChIKey: YKUCPUKCKQHUMU-UHFFFAOYSA-N
• XLogP: -2.14
• TPSA: 373.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.23
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 162852192) is [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate is C=C1COC2(OC3CC4C5CC=C6CC(O)CC(OC7OCC(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(C)C(OC(C)=O)C(OC(C)=O)C7OC(C)=O)C6(C)C5CCC4(C)C3C2C)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The InChIKey is YKUCPUKCKQHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82O26/c1-20-17-71-55(48(68)42(20)78-50-41(67)39(65)38(64)34(16-56)76-50)21(2)36-33(81-55)15-30-28-10-9-26-13-27(60)14-35(54(26,8)29(28)11-12-53(30,36)7)77-51-46(44(32(62)19-70-51)79-49-40(66)37(63)31(61)18-69-49)80-52-47(75-25(6)59)45(74-24(5)58)43(22(3)72-52)73-23(4)57/h9,21-22,27-52,56,60-68H,1,10-19H2,2-8H3.

What are the key properties of [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

[4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 1159.23 g/mol, XLogP of -2.14, 12 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 162852192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).