[(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate

C49H59NO15 — CID 148594098

IUPAC[(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate
SMILESC/C=C\C=C(/C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3C4C(OC(=O)OC)CO[C@@H]4CC[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C49H59NO15/c1-9-10-17-26(2)43(55)50-38(29-18-13-11-14-19-29)39(53)45(57)63-32-24-49(59)42(65-44(56)30-20-15-12-16-21-30)37-35-31(61-25-33(35)64-46(58)60-8)22-23-34(52)48(37,7)41(54)40(62-28(4)51)36(27(32)3)47(49,5)6/h9-21,31-35,37-40,42,52-53,59H,22-25H2,1-8H3,(H,50,55)/b10-9-,26-17+/t31-,32+,33?,34+,35?,37+,38+,39-,40-,42-,48-,49-/m1/s1
InChIKeyNBFKGVLBYWMSMK-IGVYNBAFSA-N
MW902.00 g/mol
LogP4.80
Rot. Bonds11

About [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate

[(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate (PubChem CID 148594098) has the molecular formula C49H59NO15 and a molecular weight of 902.00 g/mol. Its IUPAC name is [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate
PubChem CID148594098
Molecular FormulaC49H59NO15
Molecular Weight902.00 g/mol
Exact Mass901.39
IUPAC Name[(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate
SMILESC/C=C\C=C(/C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3C4C(OC(=O)OC)CO[C@@H]4CC[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C49H59NO15/c1-9-10-17-26(2)43(55)50-38(29-18-13-11-14-19-29)39(53)45(57)63-32-24-49(59)42(65-44(56)30-20-15-12-16-21-30)37-35-31(61-25-33(35)64-46(58)60-8)22-23-34(52)48(37,7)41(54)40(62-28(4)51)36(27(32)3)47(49,5)6/h9-21,31-35,37-40,42,52-53,59H,22-25H2,1-8H3,(H,50,55)/b10-9-,26-17+/t31-,32+,33?,34+,35?,37+,38+,39-,40-,42-,48-,49-/m1/s1
InChIKeyNBFKGVLBYWMSMK-IGVYNBAFSA-N
XLogP4.80
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.00
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate (CID 148594098) is [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate is C/C=C\C=C(/C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3C4C(OC(=O)OC)CO[C@@H]4CC[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate?
The InChIKey is NBFKGVLBYWMSMK-IGVYNBAFSA-N. The full InChI is InChI=1S/C49H59NO15/c1-9-10-17-26(2)43(55)50-38(29-18-13-11-14-19-29)39(53)45(57)63-32-24-49(59)42(65-44(56)30-20-15-12-16-21-30)37-35-31(61-25-33(35)64-46(58)60-8)22-23-34(52)48(37,7)41(54)40(62-28(4)51)36(27(32)3)47(49,5)6/h9-21,31-35,37-40,42,52-53,59H,22-25H2,1-8H3,(H,50,55)/b10-9-,26-17+/t31-,32+,33?,34+,35?,37+,38+,39-,40-,42-,48-,49-/m1/s1.
What are the key properties of [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate?
[(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate has a molecular weight of 902.00 g/mol, XLogP of 4.80, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5R,8R,11S,12S,14R,17S)-14-acetyloxy-1,11-dihydroxy-17-[(2R,3S)-2-hydroxy-3-[[(2E,4Z)-2-methylhexa-2,4-dienoyl]amino]-3-phenylpropanoyl]oxy-5-methoxycarbonyloxy-12,16,19,19-tetramethyl-13-oxo-7-oxatetracyclo[13.3.1.03,12.04,8]nonadec-15-en-2-yl] benzoate is sourced from PubChem (CID 148594098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).