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

C37H49NO10 — CID 163102371

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

[(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate (PubChem CID 163102371) has the molecular formula C37H49NO10 and a molecular weight of 667.80 g/mol. Its IUPAC name is [(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
• PubChem CID: 163102371
• Molecular Formula: C37H49NO10
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.34
• IUPAC Name: [(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
• SMILES: C=C1[C@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@H]12)C3(C)C
• InChI: InChI=1S/C37H49NO10/c1-20-27(42)19-37(44)33(46-23(4)40)31-21(2)28(48-29(43)18-26(38(9)10)25-14-12-11-13-15-25)16-17-36(31,8)34(47-24(5)41)32(45-22(3)39)30(20)35(37,6)7/h11-15,26,28,31-34,44H,2,16-19H2,1,3-10H3/t26-,28+,31-,32+,33-,34-,36+,37+/m0/s1
• InChIKey: ZJHORUWDAUIHTD-HAHXTGAGSA-N
• XLogP: 4.42
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	4.42
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate (CID 163102371) is [(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate.

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

The canonical SMILES for [(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate is C=C1[C@H](OC(=O)C[C@@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(C)=O)[C@H]12)C3(C)C.

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

The InChIKey is ZJHORUWDAUIHTD-HAHXTGAGSA-N. The full InChI is InChI=1S/C37H49NO10/c1-20-27(42)19-37(44)33(46-23(4)40)31-21(2)28(48-29(43)18-26(38(9)10)25-14-12-11-13-15-25)16-17-36(31,8)34(47-24(5)41)32(45-22(3)39)30(20)35(37,6)7/h11-15,26,28,31-34,44H,2,16-19H2,1,3-10H3/t26-,28+,31-,32+,33-,34-,36+,37+/m0/s1.

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

[(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate has a molecular weight of 667.80 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,5R,8R,9R,10R)-2,9,10-triacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate is sourced from PubChem (CID 163102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).