(4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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

C41H66O13 — CID 163040371

About (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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 163040371) has the molecular formula C41H66O13 and a molecular weight of 766.97 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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: 163040371
• Molecular Formula: C41H66O13
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.45
• IUPAC Name: (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1
• InChI: InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-34-31(47)29(45)24(53-34)19-51-33-32(48)30(46)28(44)23(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-,37-,38+,39-,40+,41+/m1/s1
• InChIKey: YNMWBVNUVVDDPQ-LDCNJEIJSA-N
• XLogP: 2.49
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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 163040371) is (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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 YNMWBVNUVVDDPQ-LDCNJEIJSA-N. The full InChI is InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-34-31(47)29(45)24(53-34)19-51-33-32(48)30(46)28(44)23(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-,37-,38+,39-,40+,41+/m1/s1.

What are the key properties of (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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 766.97 g/mol, XLogP of 2.49, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bS,8aR,9R,10R,12aS,14bR)-10-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-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 163040371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).