(4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C35H56O8 — CID 163089828

About (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 163089828) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 163089828
• Molecular Formula: C35H56O8
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.40
• IUPAC Name: (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OCC[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C35H56O8/c1-30(2)12-14-35(29(40)41)15-13-33(5)20(21(35)17-30)7-8-25-31(3)18-23(38)27(43-28-26(39)22(37)10-16-42-28)32(4,19-36)24(31)9-11-34(25,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23-,24-,25-,26+,27-,28-,31-,32-,33+,34+,35-/m0/s1
• InChIKey: QIBUUTUBBIKTAN-ILUYTALYSA-N
• XLogP: 4.67
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 163089828) is (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OCC[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is QIBUUTUBBIKTAN-ILUYTALYSA-N. The full InChI is InChI=1S/C35H56O8/c1-30(2)12-14-35(29(40)41)15-13-33(5)20(21(35)17-30)7-8-25-31(3)18-23(38)27(43-28-26(39)22(37)10-16-42-28)32(4,19-36)24(31)9-11-34(25,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23-,24-,25-,26+,27-,28-,31-,32-,33+,34+,35-/m0/s1.

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

(4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 604.83 g/mol, XLogP of 4.67, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6aS,6bR,8aS,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4S)-3,4-dihydroxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 163089828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).