methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

C31H50O6 — CID 163040063

About methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (PubChem CID 163040063) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• PubChem CID: 163040063
• Molecular Formula: C31H50O6
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.36
• IUPAC Name: methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H]2CC[C@]3(C)C(=CC[C@H]4[C@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2CC(C)(C)[C@H]1O
• InChI: InChI=1S/C31H50O6/c1-27(2)14-18-17(23(25(27)35)26(36)37-7)10-12-30(5)19(18)8-9-22-28(3)15-20(33)24(34)29(4,16-32)21(28)11-13-31(22,30)6/h8,17-18,20-25,32-35H,9-16H2,1-7H3/t17-,18+,20-,21+,22+,23-,24+,25+,28-,29+,30-,31+/m1/s1
• InChIKey: HLDLKQFYKNVHEF-CLNFXHGZSA-N
• XLogP: 4.09
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The IUPAC name of methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate (CID 163040063) is methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate.

What is the SMILES notation for methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The canonical SMILES for methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is COC(=O)[C@@H]1[C@@H]2CC[C@]3(C)C(=CC[C@H]4[C@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]2CC(C)(C)[C@H]1O.

What is the InChIKey of methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

The InChIKey is HLDLKQFYKNVHEF-CLNFXHGZSA-N. The full InChI is InChI=1S/C31H50O6/c1-27(2)14-18-17(23(25(27)35)26(36)37-7)10-12-30(5)19(18)8-9-22-28(3)15-20(33)24(34)29(4,16-32)21(28)11-13-31(22,30)6/h8,17-18,20-25,32-35H,9-16H2,1-7H3/t17-,18+,20-,21+,22+,23-,24+,25+,28-,29+,30-,31+/m1/s1.

What are the key properties of methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate?

methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate has a molecular weight of 518.74 g/mol, XLogP of 4.09, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R,4aR,6aS,6aS,6bS,8aS,9R,10R,11R,12aS,14bS)-3,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 163040063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).