[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

C39H51NO12 — CID 5316340

IUPAC[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
SMILESC=C1[C@@H](OC(=O)[C@H](O)[C@@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C39H51NO12/c1-19-26-17-27-35(50-23(5)43)34(49-22(4)42)20(2)30(38(27,7)8)32(45)36(51-24(6)44)39(26,9)29(48-21(3)41)18-28(19)52-37(47)33(46)31(40(10)11)25-15-13-12-14-16-25/h12-16,26-29,31,33-36,46H,1,17-18H2,2-11H3/t26-,27-,28+,29+,31-,33-,34-,35-,36+,39+/m1/s1
InChIKeyNPRVQNPPCYLJJE-CNOACFHLSA-N
MW725.83 g/mol
LogP3.82
Rot. Bonds9

About [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate (PubChem CID 5316340) has the molecular formula C39H51NO12 and a molecular weight of 725.83 g/mol. Its IUPAC name is [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID5316340
Molecular FormulaC39H51NO12
Molecular Weight725.83 g/mol
Exact Mass725.34
IUPAC Name[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
SMILESC=C1[C@@H](OC(=O)[C@H](O)[C@@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C39H51NO12/c1-19-26-17-27-35(50-23(5)43)34(49-22(4)42)20(2)30(38(27,7)8)32(45)36(51-24(6)44)39(26,9)29(48-21(3)41)18-28(19)52-37(47)33(46)31(40(10)11)25-15-13-12-14-16-25/h12-16,26-29,31,33-36,46H,1,17-18H2,2-11H3/t26-,27-,28+,29+,31-,33-,34-,35-,36+,39+/m1/s1
InChIKeyNPRVQNPPCYLJJE-CNOACFHLSA-N
XLogP3.82
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate with MolForge

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Related Compounds

[(1S,3R,5S,7S,8S,9S,13R,14R)-7,9-diacetyloxy-13,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 162829640
(7,9-diacetyloxy-13,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 14446190
[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
CID 22210047
[(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
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11-tetraacetyloxy-8-[(2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoyl]oxy-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
CID 101117773
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
CID 5316326
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 162925602
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 5281829
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 5321691
[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
CID 162929972
[(1R,2S,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
CID 163047329
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate
CID 11285620

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate (CID 5316340) is [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate is C=C1[C@@H](OC(=O)[C@H](O)[C@@H](c2ccccc2)N(C)C)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C(C(=O)[C@@H]2OC(C)=O)C1(C)C.
What is the InChIKey of [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate?
The InChIKey is NPRVQNPPCYLJJE-CNOACFHLSA-N. The full InChI is InChI=1S/C39H51NO12/c1-19-26-17-27-35(50-23(5)43)34(49-22(4)42)20(2)30(38(27,7)8)32(45)36(51-24(6)44)39(26,9)29(48-21(3)41)18-28(19)52-37(47)33(46)31(40(10)11)25-15-13-12-14-16-25/h12-16,26-29,31,33-36,46H,1,17-18H2,2-11H3/t26-,27-,28+,29+,31-,33-,34-,35-,36+,39+/m1/s1.
What are the key properties of [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate?
[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate has a molecular weight of 725.83 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 5316340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).