[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride

C56H60ClN2O16- — CID 10235266

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OC(=O)C(O)C(N)c1ccccc1.[Cl-]
InChIInChI=1S/C56H60N2O16.ClH/c1-30-37(71-52(67)44(62)42(34-21-13-8-14-22-34)58-49(64)35-23-15-9-16-24-35)28-56(68)48(73-50(65)36-25-17-10-18-26-36)46-54(6,47(63)45(70-31(2)59)40(30)53(56,4)5)38(27-39-55(46,29-69-39)74-32(3)60)72-51(66)43(61)41(57)33-19-11-7-12-20-33;/h7-26,37-39,41-46,48,61-62,68H,27-29,57H2,1-6H3,(H,58,64);1H/p-1/t37-,38-,39+,41?,42-,43?,44+,45+,46?,48?,54+,55-,56+;/m0./s1
InChIKeyRZCDUAUSTNRVEM-MUUDUFTASA-M
MW1052.55 g/mol
LogP1.35
Rot. Bonds14

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride (PubChem CID 10235266) has the molecular formula C56H60ClN2O16- and a molecular weight of 1052.55 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride
PubChem CID10235266
Molecular FormulaC56H60ClN2O16-
Molecular Weight1052.55 g/mol
Exact Mass1051.36
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OC(=O)C(O)C(N)c1ccccc1.[Cl-]
InChIInChI=1S/C56H60N2O16.ClH/c1-30-37(71-52(67)44(62)42(34-21-13-8-14-22-34)58-49(64)35-23-15-9-16-24-35)28-56(68)48(73-50(65)36-25-17-10-18-26-36)46-54(6,47(63)45(70-31(2)59)40(30)53(56,4)5)38(27-39-55(46,29-69-39)74-32(3)60)72-51(66)43(61)41(57)33-19-11-7-12-20-33;/h7-26,37-39,41-46,48,61-62,68H,27-29,57H2,1-6H3,(H,58,64);1H/p-1/t37-,38-,39+,41?,42-,43?,44+,45+,46?,48?,54+,55-,56+;/m0./s1
InChIKeyRZCDUAUSTNRVEM-MUUDUFTASA-M
XLogP1.35
TPSA273.61 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.55
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10148436
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanesulfonate
CID 10170665
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 88569629
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15521027
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-aminopropanoyloxy)-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 13005933
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-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
CID 126761000
[(1R,2S,3R,4S,7R,9S,10R,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
CID 6604814
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-15-(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
CID 91122402
[(1R,2S,3R,4S,7R,9S,10S,12R,15R)-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
CID 91885464
[(1R,2S,3R,4S,7R,9S,10S,12S,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
CID 45489039
[(1R,4S,10S)-4,12-diacetyloxy-15-(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
CID 171036874
[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-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
CID 58460861

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride (CID 10235266) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OC(=O)C(O)C(N)c1ccccc1.[Cl-].
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride?
The InChIKey is RZCDUAUSTNRVEM-MUUDUFTASA-M. The full InChI is InChI=1S/C56H60N2O16.ClH/c1-30-37(71-52(67)44(62)42(34-21-13-8-14-22-34)58-49(64)35-23-15-9-16-24-35)28-56(68)48(73-50(65)36-25-17-10-18-26-36)46-54(6,47(63)45(70-31(2)59)40(30)53(56,4)5)38(27-39-55(46,29-69-39)74-32(3)60)72-51(66)43(61)41(57)33-19-11-7-12-20-33;/h7-26,37-39,41-46,48,61-62,68H,27-29,57H2,1-6H3,(H,58,64);1H/p-1/t37-,38-,39+,41?,42-,43?,44+,45+,46?,48?,54+,55-,56+;/m0./s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride?
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride has a molecular weight of 1052.55 g/mol, XLogP of 1.35, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9-(3-amino-2-hydroxy-3-phenylpropanoyl)oxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate chloride is sourced from PubChem (CID 10235266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).