(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C39H60O11 — CID 163006690

About (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 163006690) has the molecular formula C39H60O11 and a molecular weight of 704.90 g/mol. Its IUPAC name is (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 163006690
• Molecular Formula: C39H60O11
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.41
• IUPAC Name: (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C39H60O11/c1-20-9-14-39(34(45)46)16-15-37(5)21(22(39)17-20)7-8-26-36(4)12-11-27(35(2,3)25(36)10-13-38(26,37)6)49-33-31(29(43)24(41)19-48-33)50-32-30(44)28(42)23(40)18-47-32/h7,22-33,40-44H,1,8-19H2,2-6H3,(H,45,46)/t22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+,36-,37+,38+,39-/m0/s1
• InChIKey: DEIZWTCTMOWHIZ-DRIPEQOFSA-N
• XLogP: 3.69
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 163006690) is (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is DEIZWTCTMOWHIZ-DRIPEQOFSA-N. The full InChI is InChI=1S/C39H60O11/c1-20-9-14-39(34(45)46)16-15-37(5)21(22(39)17-20)7-8-26-36(4)12-11-27(35(2,3)25(36)10-13-38(26,37)6)49-33-31(29(43)24(41)19-48-33)50-32-30(44)28(42)23(40)18-47-32/h7,22-33,40-44H,1,8-19H2,2-6H3,(H,45,46)/t22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33+,36-,37+,38+,39-/m0/s1.

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

(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 704.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 163006690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).