2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate

C37H46NO13-3 — CID 101139468

IUPAC2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate
SMILESC=C1[C@@H](OC(=O)CC(c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@@](O)(CC(=O)[O-])[C@]1(O)CC(=O)C(C)=C(C1(C)C)[C@](O)(CC(=O)[O-])[C@@]2(O)CC(=O)[O-]
InChIInChI=1S/C37H49NO13/c1-20-24(39)16-36(49)32(3,4)30(20)34(47,17-26(40)41)37(50,19-28(44)45)33(5)14-13-25(21(2)31(33)35(36,48)18-27(42)43)51-29(46)15-23(38(6)7)22-11-9-8-10-12-22/h8-12,23,25,31,47-50H,2,13-19H2,1,3-7H3,(H,40,41)(H,42,43)(H,44,45)/p-3/t23?,25-,31+,33+,34+,35-,36-,37+/m0/s1
InChIKeyYBCDCFRUYUCBFJ-CEWNXHLKSA-K
MW712.77 g/mol
LogP-1.76
Rot. Bonds11

About 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate

2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate (PubChem CID 101139468) has the molecular formula C37H46NO13-3 and a molecular weight of 712.77 g/mol. Its IUPAC name is 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate.

Molecular Properties

Compound Name2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate
PubChem CID101139468
Molecular FormulaC37H46NO13-3
Molecular Weight712.77 g/mol
Exact Mass712.30
IUPAC Name2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate
SMILESC=C1[C@@H](OC(=O)CC(c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@@](O)(CC(=O)[O-])[C@]1(O)CC(=O)C(C)=C(C1(C)C)[C@](O)(CC(=O)[O-])[C@@]2(O)CC(=O)[O-]
InChIInChI=1S/C37H49NO13/c1-20-24(39)16-36(49)32(3,4)30(20)34(47,17-26(40)41)37(50,19-28(44)45)33(5)14-13-25(21(2)31(33)35(36,48)18-27(42)43)51-29(46)15-23(38(6)7)22-11-9-8-10-12-22/h8-12,23,25,31,47-50H,2,13-19H2,1,3-7H3,(H,40,41)(H,42,43)(H,44,45)/p-3/t23?,25-,31+,33+,34+,35-,36-,37+/m0/s1
InChIKeyYBCDCFRUYUCBFJ-CEWNXHLKSA-K
XLogP-1.76
TPSA247.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.77
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate with MolForge

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Related Compounds

2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxymethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetic acid
CID 101139469
[(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
[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (3S)-3-(dimethylamino)-3-phenylpropanoate
CID 162964175
[(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
[(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
[(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
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97314007
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97314006
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate?
The IUPAC name of 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate (CID 101139468) is 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate.
What is the SMILES notation for 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate?
The canonical SMILES for 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate is C=C1[C@@H](OC(=O)CC(c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@@](O)(CC(=O)[O-])[C@]1(O)CC(=O)C(C)=C(C1(C)C)[C@](O)(CC(=O)[O-])[C@@]2(O)CC(=O)[O-].
What is the InChIKey of 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate?
The InChIKey is YBCDCFRUYUCBFJ-CEWNXHLKSA-K. The full InChI is InChI=1S/C37H49NO13/c1-20-24(39)16-36(49)32(3,4)30(20)34(47,17-26(40)41)37(50,19-28(44)45)33(5)14-13-25(21(2)31(33)35(36,48)18-27(42)43)51-29(46)15-23(38(6)7)22-11-9-8-10-12-22/h8-12,23,25,31,47-50H,2,13-19H2,1,3-7H3,(H,40,41)(H,42,43)(H,44,45)/p-3/t23?,25-,31+,33+,34+,35-,36-,37+/m0/s1.
What are the key properties of 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate?
2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate has a molecular weight of 712.77 g/mol, XLogP of -1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,5S,8R,9R,10R)-9,10-bis(carboxylatomethyl)-5-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1,2,9,10-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl]acetate is sourced from PubChem (CID 101139468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).