[(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C47H61NO11 — CID 66549200

IUPAC[(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)O[C@H]1CC2C(OC(=O)c3ccccc3)C3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C3CC3)[C@@H](O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C47H61NO11/c1-7-8-11-20-35(50)48-37(28-16-12-9-13-17-28)27(3)42(53)57-32-23-31-39(58-43(54)29-18-14-10-15-19-29)40-46(6,41(52)38(51)36(26(32)2)45(31,4)5)33(49)24-34-47(40,25-56-34)59-44(55)30-21-22-30/h9-10,12-19,27,30-34,37-41,49,51-52H,7-8,11,20-25H2,1-6H3,(H,48,50)/t27-,31?,32+,33+,34-,37-,38-,39?,40?,41+,46-,47+/m1/s1
InChIKeyXIWZFWZPKIYWTK-YOSRQZSESA-N
MW816.00 g/mol
LogP5.77
Rot. Bonds13

About [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 66549200) has the molecular formula C47H61NO11 and a molecular weight of 816.00 g/mol. Its IUPAC name is [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID66549200
Molecular FormulaC47H61NO11
Molecular Weight816.00 g/mol
Exact Mass815.42
IUPAC Name[(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)O[C@H]1CC2C(OC(=O)c3ccccc3)C3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C3CC3)[C@@H](O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C47H61NO11/c1-7-8-11-20-35(50)48-37(28-16-12-9-13-17-28)27(3)42(53)57-32-23-31-39(58-43(54)29-18-14-10-15-19-29)40-46(6,41(52)38(51)36(26(32)2)45(31,4)5)33(49)24-34-47(40,25-56-34)59-44(55)30-21-22-30/h9-10,12-19,27,30-34,37-41,49,51-52H,7-8,11,20-25H2,1-6H3,(H,48,50)/t27-,31?,32+,33+,34-,37-,38-,39?,40?,41+,46-,47+/m1/s1
InChIKeyXIWZFWZPKIYWTK-YOSRQZSESA-N
XLogP5.77
TPSA177.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.00
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44591144
[(2R,6R,7S,8S,10R,13S,14R,15R,16R,18S)-13-acetyloxy-18-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-8-hydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 44591143
[(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 58371296
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;octadecanoic acid
CID 118607721
[(2R,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 127036692
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate
CID 11147159
[(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59920337
[(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59920338
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200
[(1R,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 156599183
[(1S,2R,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162935331
[(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163652501

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 66549200) is [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)O[C@H]1CC2C(OC(=O)c3ccccc3)C3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C3CC3)[C@@H](O)[C@H](O)C(=C1C)C2(C)C.
What is the InChIKey of [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is XIWZFWZPKIYWTK-YOSRQZSESA-N. The full InChI is InChI=1S/C47H61NO11/c1-7-8-11-20-35(50)48-37(28-16-12-9-13-17-28)27(3)42(53)57-32-23-31-39(58-43(54)29-18-14-10-15-19-29)40-46(6,41(52)38(51)36(26(32)2)45(31,4)5)33(49)24-34-47(40,25-56-34)59-44(55)30-21-22-30/h9-10,12-19,27,30-34,37-41,49,51-52H,7-8,11,20-25H2,1-6H3,(H,48,50)/t27-,31?,32+,33+,34-,37-,38-,39?,40?,41+,46-,47+/m1/s1.
What are the key properties of [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 816.00 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,7R,9S,10S,11R,12R,15S)-4-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(hexanoylamino)-2-methyl-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 66549200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).