[(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

C35H47NO10 — CID 162829640

IUPAC[(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
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](O)[C@H](O)C(C)=C(C(=O)[C@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C35H47NO10/c1-17-22-15-23-29(40)28(39)18(2)26(34(23,5)6)30(41)32(45-20(4)38)35(22,7)25(44-19(3)37)16-24(17)46-33(43)31(42)27(36(8)9)21-13-11-10-12-14-21/h10-14,22-25,27-29,31-32,39-40,42H,1,15-16H2,2-9H3/t22-,23-,24+,25+,27-,28-,29-,31-,32-,35+/m1/s1
InChIKeyZTQAAYFFZBTOBV-AHZNMWAHSA-N
MW641.76 g/mol
LogP2.67
Rot. Bonds7

About [(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

[(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 (PubChem CID 162829640) has the molecular formula C35H47NO10 and a molecular weight of 641.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162829640
Molecular FormulaC35H47NO10
Molecular Weight641.76 g/mol
Exact Mass641.32
IUPAC Name[(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
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](O)[C@H](O)C(C)=C(C(=O)[C@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C35H47NO10/c1-17-22-15-23-29(40)28(39)18(2)26(34(23,5)6)30(41)32(45-20(4)38)35(22,7)25(44-19(3)37)16-24(17)46-33(43)31(42)27(36(8)9)21-13-11-10-12-14-21/h10-14,22-25,27-29,31-32,39-40,42H,1,15-16H2,2-9H3/t22-,23-,24+,25+,27-,28-,29-,31-,32-,35+/m1/s1
InChIKeyZTQAAYFFZBTOBV-AHZNMWAHSA-N
XLogP2.67
TPSA159.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 52.67
H-Bond Donors ≤ 53
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 [(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 with MolForge

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Related Compounds

(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
[(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
[(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
[(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)-7,9,10,13-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,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
[(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
[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-8-[(2S)-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
CID 11399823

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](O)[C@H](O)C(C)=C(C(=O)[C@H]2OC(C)=O)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is ZTQAAYFFZBTOBV-AHZNMWAHSA-N. The full InChI is InChI=1S/C35H47NO10/c1-17-22-15-23-29(40)28(39)18(2)26(34(23,5)6)30(41)32(45-20(4)38)35(22,7)25(44-19(3)37)16-24(17)46-33(43)31(42)27(36(8)9)21-13-11-10-12-14-21/h10-14,22-25,27-29,31-32,39-40,42H,1,15-16H2,2-9H3/t22-,23-,24+,25+,27-,28-,29-,31-,32-,35+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 641.76 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162829640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).