[(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate

C38H60O8S — CID 156542487

About [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate

[(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 156542487) has the molecular formula C38H60O8S and a molecular weight of 676.96 g/mol. Its IUPAC name is [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 156542487
• Molecular Formula: C38H60O8S
• Molecular Weight: 676.96 g/mol
• Exact Mass: 676.40
• IUPAC Name: [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O)[C@@](C)(S)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C38H60O8S/c1-11-21(4)32(44)45-29-30(46-31(43)20(2)3)38(19-39)23(18-33(29,5)6)22-12-13-24-34(7)16-15-26(40)37(10,47)25(34)14-17-35(24,8)36(22,9)27(41)28(38)42/h11-12,20,23-30,39-42,47H,13-19H2,1-10H3/b21-11-/t23?,24?,25?,26-,27-,28+,29-,30-,34+,35+,36-,37-,38-/m0/s1
• InChIKey: JLZKLFYMERRDFR-FBHOCREESA-N
• XLogP: 5.41
• TPSA: 133.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.96
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate (CID 156542487) is [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O)[C@@](C)(S)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O.

What is the InChIKey of [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is JLZKLFYMERRDFR-FBHOCREESA-N. The full InChI is InChI=1S/C38H60O8S/c1-11-21(4)32(44)45-29-30(46-31(43)20(2)3)38(19-39)23(18-33(29,5)6)22-12-13-24-34(7)16-15-26(40)37(10,47)25(34)14-17-35(24,8)36(22,9)27(41)28(38)42/h11-12,20,23-30,39-42,47H,13-19H2,1-10H3/b21-11-/t23?,24?,25?,26-,27-,28+,29-,30-,34+,35+,36-,37-,38-/m0/s1.

What are the key properties of [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate?

[(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 676.96 g/mol, XLogP of 5.41, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 156542487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).