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

C51H58NO20P — CID 10510269

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OCOP(=O)(O)O)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](N[14C](=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H58NO20P/c1-8-64-47(59)70-40(38(31-18-12-9-13-19-31)52-44(56)32-20-14-10-15-21-32)46(58)69-34-25-51(60)43(71-45(57)33-22-16-11-17-23-33)41-49(7,42(55)39(68-29(3)53)37(28(34)2)48(51,5)6)35(66-27-67-73(61,62)63)24-36-50(41,26-65-36)72-30(4)54/h9-23,34-36,38-41,43,60H,8,24-27H2,1-7H3,(H,52,56)(H2,61,62,63)/t34-,35-,36+,38-,39+,40+,41?,43?,49+,50-,51+/m0/s1/i44+2
InChIKeyWFHXDHJERMVSMD-QRCVJAKASA-N
MW1037.98 g/mol
LogP5.01
Rot. Bonds16

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

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10510269) has the molecular formula C51H58NO20P and a molecular weight of 1037.98 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-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)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID10510269
Molecular FormulaC51H58NO20P
Molecular Weight1037.98 g/mol
Exact Mass1037.33
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OCOP(=O)(O)O)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](N[14C](=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H58NO20P/c1-8-64-47(59)70-40(38(31-18-12-9-13-19-31)52-44(56)32-20-14-10-15-21-32)46(58)69-34-25-51(60)43(71-45(57)33-22-16-11-17-23-33)41-49(7,42(55)39(68-29(3)53)37(28(34)2)48(51,5)6)35(66-27-67-73(61,62)63)24-36-50(41,26-65-36)72-30(4)54/h9-23,34-36,38-41,43,60H,8,24-27H2,1-7H3,(H,52,56)(H2,61,62,63)/t34-,35-,36+,38-,39+,40+,41?,43?,49+,50-,51+/m0/s1/i44+2
InChIKeyWFHXDHJERMVSMD-QRCVJAKASA-N
XLogP5.01
TPSA292.35 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.98
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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

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Related Compounds

[(10S)-4,12-diacetyloxy-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59880576
[(1S,2S,4S,7R,9S,10S,12R)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-4-(cyclopropanecarbonyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59038534
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2-phosphonooxyacetyl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11722205
[(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-9-[(2R)-2-amino-4-methylpentanoyl]oxy-15-[(2R,3S)-2-[(2S)-2-amino-4-methylpentanoyl]oxy-3-benzamido-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 46194399
[(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911542
[(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,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate
CID 143634548
[(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
CID 58800899
CID 58800899
[(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-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967592

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-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)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10510269) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-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)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-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)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](OCOP(=O)(O)O)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](N[14C](=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is WFHXDHJERMVSMD-QRCVJAKASA-N. The full InChI is InChI=1S/C51H58NO20P/c1-8-64-47(59)70-40(38(31-18-12-9-13-19-31)52-44(56)32-20-14-10-15-21-32)46(58)69-34-25-51(60)43(71-45(57)33-22-16-11-17-23-33)41-49(7,42(55)39(68-29(3)53)37(28(34)2)48(51,5)6)35(66-27-67-73(61,62)63)24-36-50(41,26-65-36)72-30(4)54/h9-23,34-36,38-41,43,60H,8,24-27H2,1-7H3,(H,52,56)(H2,61,62,63)/t34-,35-,36+,38-,39+,40+,41?,43?,49+,50-,51+/m0/s1/i44+2.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1037.98 g/mol, XLogP of 5.01, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10510269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).