[(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

C53H60NO20P — CID 59038534

IUPAC[(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
SMILESCCOC(=O)O[C@@H](C(=O)OC1C[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(=O)C1CC1)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C53H60NO20P/c1-7-66-49(61)72-41(39(31-17-11-8-12-18-31)54-45(57)32-19-13-9-14-20-32)48(60)71-35-26-53(62)44(73-46(58)33-21-15-10-16-22-33)42-51(6,43(56)40(70-30(3)55)38(29(35)2)50(53,4)5)36(68-28-69-75(63,64)65)25-37-52(42,27-67-37)74-47(59)34-23-24-34/h8-22,34-37,39-42,44,62H,7,23-28H2,1-6H3,(H,54,57)(H2,63,64,65)/t35?,36-,37+,39-,40+,41+,42?,44?,51+,52-,53+/m0/s1
InChIKeyMIKITZFJWMXZQF-SSXQHDGBSA-N
MW1062.02 g/mol
LogP5.40
Rot. Bonds17

About [(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

[(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 (PubChem CID 59038534) has the molecular formula C53H60NO20P and a molecular weight of 1062.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59038534
Molecular FormulaC53H60NO20P
Molecular Weight1062.02 g/mol
Exact Mass1061.34
IUPAC Name[(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
SMILESCCOC(=O)O[C@@H](C(=O)OC1C[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(=O)C1CC1)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C53H60NO20P/c1-7-66-49(61)72-41(39(31-17-11-8-12-18-31)54-45(57)32-19-13-9-14-20-32)48(60)71-35-26-53(62)44(73-46(58)33-21-15-10-16-22-33)42-51(6,43(56)40(70-30(3)55)38(29(35)2)50(53,4)5)36(68-28-69-75(63,64)65)25-37-52(42,27-67-37)74-47(59)34-23-24-34/h8-22,34-37,39-42,44,62H,7,23-28H2,1-6H3,(H,54,57)(H2,63,64,65)/t35?,36-,37+,39-,40+,41+,42?,44?,51+,52-,53+/m0/s1
InChIKeyMIKITZFJWMXZQF-SSXQHDGBSA-N
XLogP5.40
TPSA292.35 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.02
LogP ≤ 55.40
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)-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 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,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-(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
[(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
[(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,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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-(cyclopropanecarbonyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 44576315
[(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)O[C@@H](C(=O)OC1C[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(=O)C1CC1)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is MIKITZFJWMXZQF-SSXQHDGBSA-N. The full InChI is InChI=1S/C53H60NO20P/c1-7-66-49(61)72-41(39(31-17-11-8-12-18-31)54-45(57)32-19-13-9-14-20-32)48(60)71-35-26-53(62)44(73-46(58)33-21-15-10-16-22-33)42-51(6,43(56)40(70-30(3)55)38(29(35)2)50(53,4)5)36(68-28-69-75(63,64)65)25-37-52(42,27-67-37)74-47(59)34-23-24-34/h8-22,34-37,39-42,44,62H,7,23-28H2,1-6H3,(H,54,57)(H2,63,64,65)/t35?,36-,37+,39-,40+,41+,42?,44?,51+,52-,53+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1062.02 g/mol, XLogP of 5.40, 17 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)-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 is sourced from PubChem (CID 59038534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).