6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H64O15 — CID 163008310

About 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163008310) has the molecular formula C42H64O15 and a molecular weight of 808.96 g/mol. Its IUPAC name is 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163008310
• Molecular Formula: C42H64O15
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.42
• IUPAC Name: 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1(CO)CC2C3=CC=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1O
• InChI: InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-16-39(4,18-43)23(44)17-38(20,3)14-15-41(19,42)6)40(21,5)12-11-24(37)54-36-32(28(48)27(47)31(56-36)34(52)53)57-35-29(49)25(45)26(46)30(55-35)33(50)51/h8-9,20-21,23-32,35-36,43-49H,10-18H2,1-7H3,(H,50,51)(H,52,53)
• InChIKey: DCBSFXHHRWZSNC-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 253.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163008310) is 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(CO)CC2C3=CC=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1O.

What is the InChIKey of 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DCBSFXHHRWZSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-16-39(4,18-43)23(44)17-38(20,3)14-15-41(19,42)6)40(21,5)12-11-24(37)54-36-32(28(48)27(47)31(56-36)34(52)53)57-35-29(49)25(45)26(46)30(55-35)33(50)51/h8-9,20-21,23-32,35-36,43-49H,10-18H2,1-7H3,(H,50,51)(H,52,53).

What are the key properties of 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 808.96 g/mol, XLogP of 1.87, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163008310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).