(2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid

C49H53NO19 — CID 24986202

IUPAC(2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C49H53NO19/c1-24-31(66-45(61)38(67-34(55)20-29(53)43(58)59)36(30-18-13-19-63-30)50-42(57)27-14-9-7-10-15-27)22-49(62)41(68-44(60)28-16-11-8-12-17-28)39-47(6,32(54)21-33-48(39,23-64-33)69-26(3)52)40(56)37(65-25(2)51)35(24)46(49,4)5/h7-19,29,31-33,36-39,41,53-54,62H,20-23H2,1-6H3,(H,50,57)(H,58,59)/t29-,31-,32-,33+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1
InChIKeyCAQWNCRFNJMIEA-TYMZGYEESA-N
MW959.95 g/mol
LogP2.72
Rot. Bonds14

About (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid

(2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 24986202) has the molecular formula C49H53NO19 and a molecular weight of 959.95 g/mol. Its IUPAC name is (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID24986202
Molecular FormulaC49H53NO19
Molecular Weight959.95 g/mol
Exact Mass959.32
IUPAC Name(2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C49H53NO19/c1-24-31(66-45(61)38(67-34(55)20-29(53)43(58)59)36(30-18-13-19-63-30)50-42(57)27-14-9-7-10-15-27)22-49(62)41(68-44(60)28-16-11-8-12-17-28)39-47(6,32(54)21-33-48(39,23-64-33)69-26(3)52)40(56)37(65-25(2)51)35(24)46(49,4)5/h7-19,29,31-33,36-39,41,53-54,62H,20-23H2,1-6H3,(H,50,57)(H,58,59)/t29-,31-,32-,33+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1
InChIKeyCAQWNCRFNJMIEA-TYMZGYEESA-N
XLogP2.72
TPSA298.03 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.95
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]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
CID 163979097
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(3-aminopropanoyloxy)-3-benzamido-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
CID 14060335
[(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-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
CID 163046750
[(1S,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(4-oxopentanoyloxy)-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
CID 58019736
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(2-methoxyacetyl)oxy-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
CID 10011046
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(4-amino-4-oxobutanoyl)oxy-3-benzamido-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
CID 10123949
2-[2-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-2-oxoethoxy]acetic acid
CID 10418448
3-[2-[(2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-2-oxoethyl]octadecanoic acid
CID 89417549
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-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
CID 10056654
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-benzamido-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
CID 46194670
4-O-[2-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-ethyl (2S)-2-aminobutanedioate
CID 10843885
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-phosphonooxypropanoyl]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
CID 42620618

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid (CID 24986202) is (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is CAQWNCRFNJMIEA-TYMZGYEESA-N. The full InChI is InChI=1S/C49H53NO19/c1-24-31(66-45(61)38(67-34(55)20-29(53)43(58)59)36(30-18-13-19-63-30)50-42(57)27-14-9-7-10-15-27)22-49(62)41(68-44(60)28-16-11-8-12-17-28)39-47(6,32(54)21-33-48(39,23-64-33)69-26(3)52)40(56)37(65-25(2)51)35(24)46(49,4)5/h7-19,29,31-33,36-39,41,53-54,62H,20-23H2,1-6H3,(H,50,57)(H,58,59)/t29-,31-,32-,33+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1.
What are the key properties of (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid?
(2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 959.95 g/mol, XLogP of 2.72, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-1-(furan-2-yl)-3-oxopropan-2-yl]oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 24986202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).