(2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate

C77H95O7+ — CID 160671235

About (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate

(2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate (PubChem CID 160671235) has the molecular formula C77H95O7+ and a molecular weight of 1132.60 g/mol. Its IUPAC name is (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

• Compound Name: (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate
• PubChem CID: 160671235
• Molecular Formula: C77H95O7+
• Molecular Weight: 1132.60 g/mol
• Exact Mass: 1131.71
• IUPAC Name: (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate
• SMILES: CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C)cc3CCC[C@H]2C1.CC[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(C(=O)OC)cc3CCC[C@@H]2C1.[CH2+]C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)OC)cc3CCC[C@H]2C1
• InChI: InChI=1S/C26H32O3.C26H31O3.C25H32O/c2*1-3-25(28)14-15-26(17-19-8-5-4-6-9-19)22(18-25)11-7-10-20-16-21(24(27)29-2)12-13-23(20)26;1-3-24(26)14-15-25(17-20-8-5-4-6-9-20)22(18-24)11-7-10-21-16-19(2)12-13-23(21)25/h4-6,8-9,12-13,16,22,28H,3,7,10-11,14-15,17-18H2,1-2H3;4-6,8-9,12-13,16,22,28H,1,3,7,10-11,14-15,17-18H2,2H3;4-6,8-9,12-13,16,22,26H,3,7,10-11,14-15,17-18H2,1-2H3/q;+1;/t2*22-,25+,26-;22-,24+,25-/m100/s1
• InChIKey: RMYLFXUFRIKBRI-KFQSQAAASA-N
• XLogP: 16.03
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.60
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate?

The IUPAC name of (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate (CID 160671235) is (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate.

What is the SMILES notation for (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate?

The canonical SMILES for (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate is CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C)cc3CCC[C@H]2C1.CC[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(C(=O)OC)cc3CCC[C@@H]2C1.[CH2+]C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)OC)cc3CCC[C@H]2C1.

What is the InChIKey of (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate?

The InChIKey is RMYLFXUFRIKBRI-KFQSQAAASA-N. The full InChI is InChI=1S/C26H32O3.C26H31O3.C25H32O/c2*1-3-25(28)14-15-26(17-19-8-5-4-6-9-19)22(18-25)11-7-10-20-16-21(24(27)29-2)12-13-23(20)26;1-3-24(26)14-15-25(17-20-8-5-4-6-9-20)22(18-24)11-7-10-21-16-19(2)12-13-23(21)25/h4-6,8-9,12-13,16,22,28H,3,7,10-11,14-15,17-18H2,1-2H3;4-6,8-9,12-13,16,22,28H,1,3,7,10-11,14-15,17-18H2,2H3;4-6,8-9,12-13,16,22,26H,3,7,10-11,14-15,17-18H2,1-2H3/q;+1;/t2*22-,25+,26-;22-,24+,25-/m100/s1.

What are the key properties of (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate?

(2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate has a molecular weight of 1132.60 g/mol, XLogP of 16.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,7S)-2-benzyl-5-ethyl-13-methyltricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-5-ol;methyl (1R,11R,13S)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate;methyl (1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxytricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 160671235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).