[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate

C47H56N4O14 — CID 42613486

IUPAC[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
SMILESC/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)CC(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3cccc(N=[N+]=[N-])c3)C3[C@](C)(C(=O)[C@H](OC(=O)CC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
InChIInChI=1S/C47H56N4O14/c1-9-24(3)42(58)49-37(27-15-12-11-13-16-27)30(53)20-35(56)62-31-22-47(60)41(64-43(59)28-17-14-18-29(19-28)50-51-48)39-45(8,32(54)21-33-46(39,23-61-33)65-26(5)52)40(57)38(63-34(55)10-2)36(25(31)4)44(47,6)7/h9,11-19,30-33,37-39,41,53-54,60H,10,20-23H2,1-8H3,(H,49,58)/b24-9+/t30-,31-,32-,33+,37-,38+,39?,41?,45+,46-,47+/m0/s1
InChIKeyWKIXKIKNGMQREV-YYECHVJISA-N
MW900.98 g/mol
LogP5.11
Rot. Bonds13

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate (PubChem CID 42613486) has the molecular formula C47H56N4O14 and a molecular weight of 900.98 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate.

Molecular Properties

Compound Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
PubChem CID42613486
Molecular FormulaC47H56N4O14
Molecular Weight900.98 g/mol
Exact Mass900.38
IUPAC Name[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
SMILESC/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)CC(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3cccc(N=[N+]=[N-])c3)C3[C@](C)(C(=O)[C@H](OC(=O)CC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
InChIInChI=1S/C47H56N4O14/c1-9-24(3)42(58)49-37(27-15-12-11-13-16-27)30(53)20-35(56)62-31-22-47(60)41(64-43(59)28-17-14-18-29(19-28)50-51-48)39-45(8,32(54)21-33-46(39,23-61-33)65-26(5)52)40(57)38(63-34(55)10-2)36(25(31)4)44(47,6)7/h9,11-19,30-33,37-39,41,53-54,60H,10,20-23H2,1-8H3,(H,49,58)/b24-9+/t30-,31-,32-,33+,37-,38+,39?,41?,45+,46-,47+/m0/s1
InChIKeyWKIXKIKNGMQREV-YYECHVJISA-N
XLogP5.11
TPSA270.05 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.98
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate with MolForge

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Related Compounds

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
CID 58150196
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-(cyclopropanecarbonyloxy)-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
CID 53380703
[(1S,2S,3R,4S,7R,9R,10S,12S,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122173220
[(1S,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 24893313
[(1S,2R,3R,4S,7R,9S,10R,12R,15R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2S,3R)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 125038110
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[2-(dimethylamino)acetyl]oxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate
CID 56680576
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[[(4-azidophenyl)-methylcarbamoyl]amino]-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 3081901
[(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] 3-aminobenzoate
CID 102062411
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-phenoxyacetyl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15226811
[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-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 155281709
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(E,2R,3S)-2-hydroxy-6-methyl-5-oxo-3-phenyloct-6-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 160762631
[(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] 3-azidobenzoate
CID 10701422

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate?
The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate (CID 42613486) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate.
What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate?
The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate is C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)CC(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3cccc(N=[N+]=[N-])c3)C3[C@](C)(C(=O)[C@H](OC(=O)CC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O.
What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate?
The InChIKey is WKIXKIKNGMQREV-YYECHVJISA-N. The full InChI is InChI=1S/C47H56N4O14/c1-9-24(3)42(58)49-37(27-15-12-11-13-16-27)30(53)20-35(56)62-31-22-47(60)41(64-43(59)28-17-14-18-29(19-28)50-51-48)39-45(8,32(54)21-33-46(39,23-61-33)65-26(5)52)40(57)38(63-34(55)10-2)36(25(31)4)44(47,6)7/h9,11-19,30-33,37-39,41,53-54,60H,10,20-23H2,1-8H3,(H,49,58)/b24-9+/t30-,31-,32-,33+,37-,38+,39?,41?,45+,46-,47+/m0/s1.
What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate?
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate has a molecular weight of 900.98 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 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-1,9-dihydroxy-15-[(3S,4S)-3-hydroxy-4-[[(E)-2-methylbut-2-enoyl]amino]-4-phenylbutanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3-azidobenzoate is sourced from PubChem (CID 42613486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).