dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

C38H60O13 — CID 163041361

About dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (PubChem CID 163041361) has the molecular formula C38H60O13 and a molecular weight of 724.88 g/mol. Its IUPAC name is dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• PubChem CID: 163041361
• Molecular Formula: C38H60O13
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.40
• IUPAC Name: dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](CO)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C38H60O13/c1-33(2)12-13-37(31(46)48-6)20(14-33)19-8-9-23-34(3)15-21(41)29(51-30-28(45)27(44)26(43)22(17-39)50-30)38(18-40,32(47)49-7)24(34)10-11-35(23,4)36(19,5)16-25(37)42/h8,20-30,39-45H,9-18H2,1-7H3/t20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30-,34+,35+,36+,37+,38+/m0/s1
• InChIKey: NNSORRYIPHQLSB-RSQIZJCKSA-N
• XLogP: 1.21
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The IUPAC name of dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate (CID 163041361) is dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate.

What is the SMILES notation for dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The canonical SMILES for dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](CO)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

The InChIKey is NNSORRYIPHQLSB-RSQIZJCKSA-N. The full InChI is InChI=1S/C38H60O13/c1-33(2)12-13-37(31(46)48-6)20(14-33)19-8-9-23-34(3)15-21(41)29(51-30-28(45)27(44)26(43)22(17-39)50-30)38(18-40,32(47)49-7)24(34)10-11-35(23,4)36(19,5)16-25(37)42/h8,20-30,39-45H,9-18H2,1-7H3/t20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30-,34+,35+,36+,37+,38+/m0/s1.

What are the key properties of dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate?

dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate has a molecular weight of 724.88 g/mol, XLogP of 1.21, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate is sourced from PubChem (CID 163041361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).