(2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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

C36H56O8 — CID 124894661

About (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 124894661) has the molecular formula C36H56O8 and a molecular weight of 616.84 g/mol. Its IUPAC name is (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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: 124894661
• Molecular Formula: C36H56O8
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.40
• IUPAC Name: (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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: CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](CO)O1
• InChI: InChI=1S/C36H56O8/c1-31(2)25-8-11-36(7)29(34(25,5)10-9-26(31)44-27-17-22(38)28(40)24(19-37)43-27)23(39)16-20-21-18-33(4,30(41)42)13-12-32(21,3)14-15-35(20,36)6/h16,21-22,24-29,37-38,40H,8-15,17-19H2,1-7H3,(H,41,42)/t21-,22-,24-,25+,26+,27+,28-,29-,32+,33-,34-,35+,36+/m0/s1
• InChIKey: PFEQIEUTCKQPGL-KPRPCXSMSA-N
• XLogP: 5.27
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 124894661) is (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](CO)O1.

What is the InChIKey of (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 PFEQIEUTCKQPGL-KPRPCXSMSA-N. The full InChI is InChI=1S/C36H56O8/c1-31(2)25-8-11-36(7)29(34(25,5)10-9-26(31)44-27-17-22(38)28(40)24(19-37)43-27)23(39)16-20-21-18-33(4,30(41)42)13-12-32(21,3)14-15-35(20,36)6/h16,21-22,24-29,37-38,40H,8-15,17-19H2,1-7H3,(H,41,42)/t21-,22-,24-,25+,26+,27+,28-,29-,32+,33-,34-,35+,36+/m0/s1.

What are the key properties of (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 616.84 g/mol, XLogP of 5.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aS,6aS,6bR,8aS,10R,12aS,14bR)-10-[(2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 124894661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).