methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C31H50O5 — CID 162981036

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

methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 162981036) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 162981036
• Molecular Formula: C31H50O5
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.37
• IUPAC Name: methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)C12CCC(C)C(CO)C1C1=CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C31H50O5/c1-18-10-13-31(26(35)36-7)15-14-29(5)20(24(31)19(18)17-32)8-9-23-28(4)16-21(33)25(34)27(2,3)22(28)11-12-30(23,29)6/h8,18-19,21-25,32-34H,9-17H2,1-7H3
• InChIKey: UBXJWWRROSAZBQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 162981036) is methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

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

The canonical SMILES for methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is COC(=O)C12CCC(C)C(CO)C1C1=CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2.

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

The InChIKey is UBXJWWRROSAZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O5/c1-18-10-13-31(26(35)36-7)15-14-29(5)20(24(31)19(18)17-32)8-9-23-28(4)16-21(33)25(34)27(2,3)22(28)11-12-30(23,29)6/h8,18-19,21-25,32-34H,9-17H2,1-7H3.

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

methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 502.74 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10,11-dihydroxy-1-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 162981036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).