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

C36H47NO10 — CID 102392440

IUPAC[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate
SMILESC=C1[C@@H](OC(=O)[C@H](O)[C@@H](NC)c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C36H47NO10/c1-18-25(41)17-24-31(44-20(3)38)28-19(2)26(47-34(43)30(42)29(37-9)23-13-11-10-12-14-23)15-16-36(28,8)33(46-22(5)40)32(45-21(4)39)27(18)35(24,6)7/h10-14,24,26,28-33,37,42H,2,15-17H2,1,3-9H3/t24-,26-,28-,29-,30+,31+,32+,33-,36+/m0/s1
InChIKeyQIHJOIQWDFZTCH-IWXOKMDDSA-N
MW653.77 g/mol
LogP3.93
Rot. Bonds8

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

[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate (PubChem CID 102392440) has the molecular formula C36H47NO10 and a molecular weight of 653.77 g/mol. Its IUPAC name is [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate
PubChem CID102392440
Molecular FormulaC36H47NO10
Molecular Weight653.77 g/mol
Exact Mass653.32
IUPAC Name[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate
SMILESC=C1[C@@H](OC(=O)[C@H](O)[C@@H](NC)c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C36H47NO10/c1-18-25(41)17-24-31(44-20(3)38)28-19(2)26(47-34(43)30(42)29(37-9)23-13-11-10-12-14-23)15-16-36(28,8)33(46-22(5)40)32(45-21(4)39)27(18)35(24,6)7/h10-14,24,26,28-33,37,42H,2,15-17H2,1,3-9H3/t24-,26-,28-,29-,30+,31+,32+,33-,36+/m0/s1
InChIKeyQIHJOIQWDFZTCH-IWXOKMDDSA-N
XLogP3.93
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 15378568
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10973989
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(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
[(1S,2R,3S,5S,8S,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162976157
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-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 101049521
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
(2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(methylamino)-3-phenylpropanoate
CID 85407801
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
CID 5319507
[(1'R,2S,2'R,3'R,5'S,8'S,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
CID 163005712

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate?
The IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate (CID 102392440) is [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate.
What is the SMILES notation for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate?
The canonical SMILES for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate is C=C1[C@@H](OC(=O)[C@H](O)[C@@H](NC)c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate?
The InChIKey is QIHJOIQWDFZTCH-IWXOKMDDSA-N. The full InChI is InChI=1S/C36H47NO10/c1-18-25(41)17-24-31(44-20(3)38)28-19(2)26(47-34(43)30(42)29(37-9)23-13-11-10-12-14-23)15-16-36(28,8)33(46-22(5)40)32(45-21(4)39)27(18)35(24,6)7/h10-14,24,26,28-33,37,42H,2,15-17H2,1,3-9H3/t24-,26-,28-,29-,30+,31+,32+,33-,36+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate?
[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate has a molecular weight of 653.77 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate is sourced from PubChem (CID 102392440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).