(3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C42H68O16 — CID 71530494

About (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 71530494) has the molecular formula C42H68O16 and a molecular weight of 828.99 g/mol. Its IUPAC name is (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 71530494
• Molecular Formula: C42H68O16
• Molecular Weight: 828.99 g/mol
• Exact Mass: 828.45
• IUPAC Name: (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC2C3=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C42H68O16/c1-37(2)12-19-18-8-9-24-39(5)13-20(45)33(58-35-32(52)30(50)28(48)22(17-44)56-35)38(3,4)23(39)10-11-40(24,6)41(18,7)15-26(42(19,36(53)54)14-25(37)46)57-34-31(51)29(49)27(47)21(16-43)55-34/h8,19-35,43-52H,9-17H2,1-7H3,(H,53,54)/t19?,20-,21+,22+,23-,24?,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,39-,40+,41+,42+/m0/s1
• InChIKey: IRXSNGAQRPMOKM-BBIZLIKUSA-N
• XLogP: -0.21
• TPSA: 276.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.99
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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 (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 71530494) is (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC2C3=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C(=O)O)C[C@@H]1O.

What is the InChIKey of (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is IRXSNGAQRPMOKM-BBIZLIKUSA-N. The full InChI is InChI=1S/C42H68O16/c1-37(2)12-19-18-8-9-24-39(5)13-20(45)33(58-35-32(52)30(50)28(48)22(17-44)56-35)38(3,4)23(39)10-11-40(24,6)41(18,7)15-26(42(19,36(53)54)14-25(37)46)57-34-31(51)29(49)27(47)21(16-43)55-34/h8,19-35,43-52H,9-17H2,1-7H3,(H,53,54)/t19?,20-,21+,22+,23-,24?,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,39-,40+,41+,42+/m0/s1.

What are the key properties of (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 828.99 g/mol, XLogP of -0.21, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 71530494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).