6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid

C65H102O29 — CID 163105113

About 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid

6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid (PubChem CID 163105113) has the molecular formula C65H102O29 and a molecular weight of 1347.50 g/mol. Its IUPAC name is 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid
• PubChem CID: 163105113
• Molecular Formula: C65H102O29
• Molecular Weight: 1347.50 g/mol
• Exact Mass: 1346.65
• IUPAC Name: 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid
• SMILES: CC=C(C)C(=O)OC1C(OC(=O)CCC)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(O)C(O)C(O)C8O)C7OC7CC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C
• InChI: InChI=1S/C65H102O29/c1-12-14-36(69)88-51-50(92-53(81)26(3)13-2)59(5,6)22-33-64-20-16-32-61(9)18-17-34(60(7,8)31(61)15-19-62(32,10)63(64,11)23-35(84-27(4)68)65(33,51)58(83)94-64)87-57-49(85-29-21-28(24-66)37(70)40(73)38(29)71)46(45(78)47(90-57)52(79)80)89-56-48(42(75)39(72)30(25-67)86-56)91-55-44(77)41(74)43(76)54(82)93-55/h13,28-35,37-51,54-58,66-67,70-78,82-83H,12,14-25H2,1-11H3,(H,79,80)
• InChIKey: MWCZTRNYCQBDPZ-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 453.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.50
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid (CID 163105113) is 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid is CC=C(C)C(=O)OC1C(OC(=O)CCC)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(O)C(O)C(O)C8O)C7OC7CC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C.

What is the InChIKey of 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid?

The InChIKey is MWCZTRNYCQBDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H102O29/c1-12-14-36(69)88-51-50(92-53(81)26(3)13-2)59(5,6)22-33-64-20-16-32-61(9)18-17-34(60(7,8)31(61)15-19-62(32,10)63(64,11)23-35(84-27(4)68)65(33,51)58(83)94-64)87-57-49(85-29-21-28(24-66)37(70)40(73)38(29)71)46(45(78)47(90-57)52(79)80)89-56-48(42(75)39(72)30(25-67)86-56)91-55-44(77)41(74)43(76)54(82)93-55/h13,28-35,37-51,54-58,66-67,70-78,82-83H,12,14-25H2,1-11H3,(H,79,80).

What are the key properties of 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid?

6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid has a molecular weight of 1347.50 g/mol, XLogP of -0.94, 17 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163105113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).