(4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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

C46H74O17 — CID 86576497

About (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 86576497) has the molecular formula C46H74O17 and a molecular weight of 899.08 g/mol. Its IUPAC name is (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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: 86576497
• Molecular Formula: C46H74O17
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.49
• IUPAC Name: (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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: C[C@@H]1OC(O[C@H]2C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](OO[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C46H74O17/c1-22-30(50)35(62-63-38-33(53)32(52)26(19-47)59-38)34(54)37(58-22)61-36-31(51)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24?,25-,26+,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38-,39?,42-,43-,44+,45+,46-/m0/s1
• InChIKey: GMCAMTHZQMHRCS-LKJHSLNZSA-N
• XLogP: 1.92
• TPSA: 263.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 86576497) is (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 C[C@@H]1OC(O[C@H]2C(O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](OO[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 GMCAMTHZQMHRCS-LKJHSLNZSA-N. The full InChI is InChI=1S/C46H74O17/c1-22-30(50)35(62-63-38-33(53)32(52)26(19-47)59-38)34(54)37(58-22)61-36-31(51)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24?,25-,26+,27?,28?,29-,30-,31-,32-,33+,34+,35+,36+,37?,38-,39?,42-,43-,44+,45+,46-/m0/s1.

What are the key properties of (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 899.08 g/mol, XLogP of 1.92, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6bR,9R,10S,12aR)-10-[(3R,4S,5S)-3-[(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]peroxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 86576497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).