methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C31H50O6 — CID 162924497

About methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162924497) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162924497
• Molecular Formula: C31H50O6
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.36
• IUPAC Name: methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)[C@@H](O)C1C1=CCC3[C@@]4(C)CC[C@H](O)C(CO)(CO)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C31H50O6/c1-26(2)13-15-30(25(36)37-6)16-14-28(4)19(23(30)24(26)35)7-8-20-27(3)11-10-22(34)31(17-32,18-33)21(27)9-12-29(20,28)5/h7,20-24,32-35H,8-18H2,1-6H3/t20?,21?,22-,23?,24-,27+,28+,29+,30-/m0/s1
• InChIKey: ILNUAJNZFQMDHR-WAGUVUIQSA-N
• XLogP: 4.24
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	4.24
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 (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162924497) is methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)[C@@H](O)C1C1=CCC3[C@@]4(C)CC[C@H](O)C(CO)(CO)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is ILNUAJNZFQMDHR-WAGUVUIQSA-N. The full InChI is InChI=1S/C31H50O6/c1-26(2)13-15-30(25(36)37-6)16-14-28(4)19(23(30)24(26)35)7-8-20-27(3)11-10-22(34)31(17-32,18-33)21(27)9-12-29(20,28)5/h7,20-24,32-35H,8-18H2,1-6H3/t20?,21?,22-,23?,24-,27+,28+,29+,30-/m0/s1.

What are the key properties of methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 518.74 g/mol, XLogP of 4.24, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162924497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).