(4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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

C36H58O7 — CID 162964626

About (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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 162964626) has the molecular formula C36H58O7 and a molecular weight of 602.85 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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: 162964626
• Molecular Formula: C36H58O7
• Molecular Weight: 602.85 g/mol
• Exact Mass: 602.42
• IUPAC Name: (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)OC[C@H](O)[C@@H]1O
• InChI: InChI=1S/C36H58O7/c1-21-28(39)24(38)19-42-29(21)43-27-11-12-32(4)25(33(27,5)20-37)10-13-35(7)26(32)9-8-22-23-18-31(2,3)14-16-36(23,30(40)41)17-15-34(22,35)6/h8,21,23-29,37-39H,9-20H2,1-7H3,(H,40,41)/t21-,23-,24+,25+,26-,27+,28-,29+,32+,33+,34-,35-,36+/m1/s1
• InChIKey: NCIKOEYLWYKULN-HUNAVRANSA-N
• XLogP: 5.94
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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 162964626) is (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)OC[C@H](O)[C@@H]1O.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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 NCIKOEYLWYKULN-HUNAVRANSA-N. The full InChI is InChI=1S/C36H58O7/c1-21-28(39)24(38)19-42-29(21)43-27-11-12-32(4)25(33(27,5)20-37)10-13-35(7)26(32)9-8-22-23-18-31(2,3)14-16-36(23,30(40)41)17-15-34(22,35)6/h8,21,23-29,37-39H,9-20H2,1-7H3,(H,40,41)/t21-,23-,24+,25+,26-,27+,28-,29+,32+,33+,34-,35-,36+/m1/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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 602.85 g/mol, XLogP of 5.94, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-4,5-dihydroxy-3-methyloxan-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 162964626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).