[(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate

C40H55NO10 — CID 162835478

About [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate

[(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate (PubChem CID 162835478) has the molecular formula C40H55NO10 and a molecular weight of 709.88 g/mol. Its IUPAC name is [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate.

Molecular Properties

• Compound Name: [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate
• PubChem CID: 162835478
• Molecular Formula: C40H55NO10
• Molecular Weight: 709.88 g/mol
• Exact Mass: 709.38
• IUPAC Name: [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate
• SMILES: C=C(C)O[C@@H](C(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C)[C@H](c1ccccc1)N(C)C
• InChI: InChI=1S/C40H55NO10/c1-21(2)47-36(34(41(11)12)27-16-14-13-15-17-27)38(46)51-31-20-32(45)40(10)29(22(31)3)18-28-19-30(48-24(5)42)23(4)33(39(28,8)9)35(49-25(6)43)37(40)50-26(7)44/h13-17,28-32,34-37,45H,1,3,18-20H2,2,4-12H3/t28-,29+,30-,31-,32-,34-,35+,36+,37-,40-/m0/s1
• InChIKey: XMIBJGSIBSVSDK-CJKWRRBYSA-N
• XLogP: 5.62
• TPSA: 137.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate?

The IUPAC name of [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate (CID 162835478) is [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate.

What is the SMILES notation for [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate?

The canonical SMILES for [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate is C=C(C)O[C@@H](C(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C)[C@H](c1ccccc1)N(C)C.

What is the InChIKey of [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate?

The InChIKey is XMIBJGSIBSVSDK-CJKWRRBYSA-N. The full InChI is InChI=1S/C40H55NO10/c1-21(2)47-36(34(41(11)12)27-16-14-13-15-17-27)38(46)51-31-20-32(45)40(10)29(22(31)3)18-28-19-30(48-24(5)42)23(4)33(39(28,8)9)35(49-25(6)43)37(40)50-26(7)44/h13-17,28-32,34-37,45H,1,3,18-20H2,2,4-12H3/t28-,29+,30-,31-,32-,34-,35+,36+,37-,40-/m0/s1.

What are the key properties of [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate?

[(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate has a molecular weight of 709.88 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate is sourced from PubChem (CID 162835478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).