[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate

C55H59N3O15 — CID 59005326

IUPAC[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate
SMILESCNNc1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H59N3O15/c1-30-38(70-51(66)44(71-49(64)36-23-25-37(26-24-36)58-56-7)42(33-17-11-8-12-18-33)57-48(63)34-19-13-9-14-20-34)28-55(67)47(72-50(65)35-21-15-10-16-22-35)45-53(6,39(61)27-40-54(45,29-68-40)73-32(3)60)46(62)43(69-31(2)59)41(30)52(55,4)5/h8-26,38-40,42-45,47,56,58,61,67H,27-29H2,1-7H3,(H,57,63)/t38-,39-,40+,42-,43?,44+,45-,47-,53+,54-,55+/m0/s1
InChIKeyWWTIJBVBUDXCAI-LWXQEHSWSA-N
MW1002.08 g/mol
LogP5.15
Rot. Bonds14

About [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate

[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate (PubChem CID 59005326) has the molecular formula C55H59N3O15 and a molecular weight of 1002.08 g/mol. Its IUPAC name is [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate.

Molecular Properties

Compound Name[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate
PubChem CID59005326
Molecular FormulaC55H59N3O15
Molecular Weight1002.08 g/mol
Exact Mass1001.39
IUPAC Name[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate
SMILESCNNc1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H59N3O15/c1-30-38(70-51(66)44(71-49(64)36-23-25-37(26-24-36)58-56-7)42(33-17-11-8-12-18-33)57-48(63)34-19-13-9-14-20-34)28-55(67)47(72-50(65)35-21-15-10-16-22-35)45-53(6,39(61)27-40-54(45,29-68-40)73-32(3)60)46(62)43(69-31(2)59)41(30)52(55,4)5/h8-26,38-40,42-45,47,56,58,61,67H,27-29H2,1-7H3,(H,57,63)/t38-,39-,40+,42-,43?,44+,45-,47-,53+,54-,55+/m0/s1
InChIKeyWWTIJBVBUDXCAI-LWXQEHSWSA-N
XLogP5.15
TPSA251.42 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.08
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate with MolForge

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Related Compounds

[(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
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-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 159853180
[(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,2R,3S,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-[(2-methylpropan-2-yl)oxy]-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 121459554
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-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 46194670
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(3-aminopropanoyloxy)-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 14060335
[(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-bromo-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 88894315
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(2-methoxyacetyl)oxy-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 10011046
[(1S,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(4-oxopentanoyloxy)-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 58019736
[(1S,2R)-1-benzamido-3-[[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 3-(trifluoromethyl)benzoate
CID 10235186
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxy-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;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]oxy-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 157099487

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate?
The IUPAC name of [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate (CID 59005326) is [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate.
What is the SMILES notation for [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate?
The canonical SMILES for [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate is CNNc1ccc(C(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)C(OC(C)=O)C(=C2C)C3(C)C)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate?
The InChIKey is WWTIJBVBUDXCAI-LWXQEHSWSA-N. The full InChI is InChI=1S/C55H59N3O15/c1-30-38(70-51(66)44(71-49(64)36-23-25-37(26-24-36)58-56-7)42(33-17-11-8-12-18-33)57-48(63)34-19-13-9-14-20-34)28-55(67)47(72-50(65)35-21-15-10-16-22-35)45-53(6,39(61)27-40-54(45,29-68-40)73-32(3)60)46(62)43(69-31(2)59)41(30)52(55,4)5/h8-26,38-40,42-45,47,56,58,61,67H,27-29H2,1-7H3,(H,57,63)/t38-,39-,40+,42-,43?,44+,45-,47-,53+,54-,55+/m0/s1.
What are the key properties of [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate?
[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate has a molecular weight of 1002.08 g/mol, XLogP of 5.15, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl] 4-(2-methylhydrazinyl)benzoate is sourced from PubChem (CID 59005326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).