[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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

C50H57N3O15 — CID 24866731

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)NCC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C50H57N3O15/c1-27-32(65-45(61)38(57)37(29-17-11-8-12-18-29)52-43(59)30-19-13-9-14-20-30)24-50(63)42(67-44(60)31-21-15-10-16-22-31)40-48(5,33(55)23-34-49(40,26-64-34)68-28(2)54)41(58)39(36(27)47(50,3)4)66-46(62)51-25-35(56)53(6)7/h8-22,32-34,37-40,42,55,57,63H,23-26H2,1-7H3,(H,51,62)(H,52,59)/t32-,33-,34+,37?,38+,39+,40?,42?,48+,49-,50+/m0/s1
InChIKeyNOWXPCDOYPGHTD-XRDSMNQLSA-N
MW940.01 g/mol
LogP2.99
Rot. Bonds12

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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 (PubChem CID 24866731) has the molecular formula C50H57N3O15 and a molecular weight of 940.01 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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
PubChem CID24866731
Molecular FormulaC50H57N3O15
Molecular Weight940.01 g/mol
Exact Mass939.38
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)NCC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C50H57N3O15/c1-27-32(65-45(61)38(57)37(29-17-11-8-12-18-29)52-43(59)30-19-13-9-14-20-30)24-50(63)42(67-44(60)31-21-15-10-16-22-31)40-48(5,33(55)23-34-49(40,26-64-34)68-28(2)54)41(58)39(36(27)47(50,3)4)66-46(62)51-25-35(56)53(6)7/h8-22,32-34,37-40,42,55,57,63H,23-26H2,1-7H3,(H,51,62)(H,52,59)/t32-,33-,34+,37?,38+,39+,40?,42?,48+,49-,50+/m0/s1
InChIKeyNOWXPCDOYPGHTD-XRDSMNQLSA-N
XLogP2.99
TPSA253.63 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.01
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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 with MolForge

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Related Compounds

carbonochloridic acid;[(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
CID 87446205
[(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
[(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
[(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
[(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
[(1S,2S,3R,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 11506104
[(1R,2R,3S,4R,9R,10R,12S,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 90057663
[(1S,2R,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,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 70943371
carbonic acid;[(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
CID 87131689

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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 24866731) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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 is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)NCC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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?
The InChIKey is NOWXPCDOYPGHTD-XRDSMNQLSA-N. The full InChI is InChI=1S/C50H57N3O15/c1-27-32(65-45(61)38(57)37(29-17-11-8-12-18-29)52-43(59)30-19-13-9-14-20-30)24-50(63)42(67-44(60)31-21-15-10-16-22-31)40-48(5,33(55)23-34-49(40,26-64-34)68-28(2)54)41(58)39(36(27)47(50,3)4)66-46(62)51-25-35(56)53(6)7/h8-22,32-34,37-40,42,55,57,63H,23-26H2,1-7H3,(H,51,62)(H,52,59)/t32-,33-,34+,37?,38+,39+,40?,42?,48+,49-,50+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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?
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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 has a molecular weight of 940.01 g/mol, XLogP of 2.99, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[[2-(dimethylamino)-2-oxoethyl]carbamoyloxy]-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 is sourced from PubChem (CID 24866731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).