(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C36H56O7 — CID 98121507

About (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 98121507) has the molecular formula C36H56O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 98121507
• Molecular Formula: C36H56O7
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.40
• IUPAC Name: (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]34C)C2(C)C)C[C@@H](O)[C@H]1O
• InChI: InChI=1S/C36H56O7/c1-20-28(39)23(37)18-27(42-20)43-26-10-11-34(6)25(31(26,2)3)9-12-36(8)29(34)24(38)17-21-22-19-33(5,30(40)41)14-13-32(22,4)15-16-35(21,36)7/h17,20,22-23,25-29,37,39H,9-16,18-19H2,1-8H3,(H,40,41)/t20-,22-,23-,25-,26-,27+,28+,29-,32-,33+,34-,35+,36-/m1/s1
• InChIKey: FMRFCBBDHDGKKZ-URFARTDKSA-N
• XLogP: 6.29
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 98121507) is (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3C(=O)C=C3[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]34C)C2(C)C)C[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The InChIKey is FMRFCBBDHDGKKZ-URFARTDKSA-N. The full InChI is InChI=1S/C36H56O7/c1-20-28(39)23(37)18-27(42-20)43-26-10-11-34(6)25(31(26,2)3)9-12-36(8)29(34)24(38)17-21-22-19-33(5,30(40)41)14-13-32(22,4)15-16-35(21,36)7/h17,20,22-23,25-29,37,39H,9-16,18-19H2,1-8H3,(H,40,41)/t20-,22-,23-,25-,26-,27+,28+,29-,32-,33+,34-,35+,36-/m1/s1.

What are the key properties of (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 600.84 g/mol, XLogP of 6.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 98121507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).