10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C62H100O27 — CID 163041896

About 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 163041896) has the molecular formula C62H100O27 and a molecular weight of 1277.45 g/mol. Its IUPAC name is 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 163041896
• Molecular Formula: C62H100O27
• Molecular Weight: 1277.45 g/mol
• Exact Mass: 1276.65
• IUPAC Name: 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1OC(OC2C(O)COC(OC3C(O)C(C)OC(OC4COC(OC5C(O)COC(OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(C(=O)O)CCC78C)C6(C)C)C5O)C(O)C4O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C62H100O27/c1-25-36(66)40(70)49(89-50-41(71)38(68)29(63)21-78-50)55(83-25)87-47-31(65)23-80-53(44(47)74)88-48-37(67)26(2)82-54(45(48)75)84-32-24-81-51(42(72)39(32)69)86-46-30(64)22-79-52(43(46)73)85-35-13-14-59(7)33(58(35,5)6)12-15-61(9)34(59)11-10-27-28-20-57(3,4)16-18-62(28,56(76)77)19-17-60(27,61)8/h10,25-26,28-55,63-75H,11-24H2,1-9H3,(H,76,77)
• InChIKey: QXXKWXAXTYGWLG-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 411.05 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.45
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 163041896) is 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1OC(OC2C(O)COC(OC3C(O)C(C)OC(OC4COC(OC5C(O)COC(OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(C(=O)O)CCC78C)C6(C)C)C5O)C(O)C4O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is QXXKWXAXTYGWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H100O27/c1-25-36(66)40(70)49(89-50-41(71)38(68)29(63)21-78-50)55(83-25)87-47-31(65)23-80-53(44(47)74)88-48-37(67)26(2)82-54(45(48)75)84-32-24-81-51(42(72)39(32)69)86-46-30(64)22-79-52(43(46)73)85-35-13-14-59(7)33(58(35,5)6)12-15-61(9)34(59)11-10-27-28-20-57(3,4)16-18-62(28,56(76)77)19-17-60(27,61)8/h10,25-26,28-55,63-75H,11-24H2,1-9H3,(H,76,77).

What are the key properties of 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 1277.45 g/mol, XLogP of -1.21, 13 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[5-[4-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 163041896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).