[(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

C55H54F3NO15 — CID 10235186

IUPAC[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4cccc(C(F)(F)F)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C55H54F3NO15/c1-29-37(71-50(67)43(72-49(66)35-23-16-24-36(25-35)55(56,57)58)41(32-17-10-7-11-18-32)59-47(64)33-19-12-8-13-20-33)27-54(68)46(73-48(65)34-21-14-9-15-22-34)44-52(6,38(62)26-39-53(44,28-69-39)74-31(3)61)45(63)42(70-30(2)60)40(29)51(54,4)5/h7-25,37-39,41-44,46,62,68H,26-28H2,1-6H3,(H,59,64)/t37-,38-,39+,41-,42+,43+,44?,46?,52+,53-,54+/m0/s1
InChIKeyBLVXNFAPFVLLNR-WFHWTLAOSA-N
MW1026.02 g/mol
LogP6.62
Rot. Bonds12

About [(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

[(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 (PubChem CID 10235186) has the molecular formula C55H54F3NO15 and a molecular weight of 1026.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10235186
Molecular FormulaC55H54F3NO15
Molecular Weight1026.02 g/mol
Exact Mass1025.34
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4cccc(C(F)(F)F)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C55H54F3NO15/c1-29-37(71-50(67)43(72-49(66)35-23-16-24-36(25-35)55(56,57)58)41(32-17-10-7-11-18-32)59-47(64)33-19-12-8-13-20-33)27-54(68)46(73-48(65)34-21-14-9-15-22-34)44-52(6,38(62)26-39-53(44,28-69-39)74-31(3)61)45(63)42(70-30(2)60)40(29)51(54,4)5/h7-25,37-39,41-44,46,62,68H,26-28H2,1-6H3,(H,59,64)/t37-,38-,39+,41-,42+,43+,44?,46?,52+,53-,54+/m0/s1
InChIKeyBLVXNFAPFVLLNR-WFHWTLAOSA-N
XLogP6.62
TPSA227.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.02
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)c4cccc(C(F)(F)F)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is BLVXNFAPFVLLNR-WFHWTLAOSA-N. The full InChI is InChI=1S/C55H54F3NO15/c1-29-37(71-50(67)43(72-49(66)35-23-16-24-36(25-35)55(56,57)58)41(32-17-10-7-11-18-32)59-47(64)33-19-12-8-13-20-33)27-54(68)46(73-48(65)34-21-14-9-15-22-34)44-52(6,38(62)26-39-53(44,28-69-39)74-31(3)61)45(63)42(70-30(2)60)40(29)51(54,4)5/h7-25,37-39,41-44,46,62,68H,26-28H2,1-6H3,(H,59,64)/t37-,38-,39+,41-,42+,43+,44?,46?,52+,53-,54+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1026.02 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10235186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).