5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C66H104O35 — CID 56678275

About 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 56678275) has the molecular formula C66H104O35 and a molecular weight of 1457.52 g/mol. Its IUPAC name is 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• PubChem CID: 56678275
• Molecular Formula: C66H104O35
• Molecular Weight: 1457.52 g/mol
• Exact Mass: 1456.64
• IUPAC Name: 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES: CC1(C)CCC2(C(=O)OC3OC(COC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2C1
• InChI: InChI=1S/C66H104O35/c1-60(2)14-15-66(26(16-60)25-8-9-32-62(4)12-11-34(70)65(7,33(62)10-13-63(32,5)64(25,6)17-35(66)71)58(88)100-55-49(86)45(82)40(77)29(22-69)95-55)59(89)101-56-50(87)51(98-53-47(84)43(80)38(75)27(20-67)93-53)42(79)31(96-56)24-92-57-52(99-54-48(85)44(81)39(76)28(21-68)94-54)46(83)41(78)30(97-57)23-91-37(74)19-61(3,90)18-36(72)73/h8,26-35,38-57,67-71,75-87,90H,9-24H2,1-7H3,(H,72,73)
• InChIKey: REKHJGKARKFDEX-UHFFFAOYSA-N
• XLogP: -6.57
• TPSA: 574.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.52
LogP ≤ 5	-6.57
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

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 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 56678275) is 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is CC1(C)CCC2(C(=O)OC3OC(COC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2C1.

What is the InChIKey of 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

The InChIKey is REKHJGKARKFDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H104O35/c1-60(2)14-15-66(26(16-60)25-8-9-32-62(4)12-11-34(70)65(7,33(62)10-13-63(32,5)64(25,6)17-35(66)71)58(88)100-55-49(86)45(82)40(77)29(22-69)95-55)59(89)101-56-50(87)51(98-53-47(84)43(80)38(75)27(20-67)93-53)42(79)31(96-56)24-92-57-52(99-54-48(85)44(81)39(76)28(21-68)94-54)46(83)41(78)30(97-57)23-91-37(74)19-61(3,90)18-36(72)73/h8,26-35,38-57,67-71,75-87,90H,9-24H2,1-7H3,(H,72,73).

What are the key properties of 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?

5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 1457.52 g/mol, XLogP of -6.57, 20 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[6-[5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 56678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).