[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C41H51NO15 — CID 54475767

IUPAC[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESC=CCOC(=O)NC(C1CC1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(OC(C)=O)=C(C1C)C2(C)C
InChIInChI=1S/C41H51NO15/c1-8-16-52-37(50)42-29(23-14-15-23)30(46)36(49)55-25-18-41(51)34(56-35(48)24-12-10-9-11-13-24)32-39(7,26(45)17-27-40(32,19-53-27)57-22(4)44)33(47)31(54-21(3)43)28(20(25)2)38(41,5)6/h8-13,20,23,25-27,29-30,32,34,45-46,51H,1,14-19H2,2-7H3,(H,42,50)/t20?,25?,26?,27?,29?,30?,32?,34?,39-,40+,41?/m1/s1
InChIKeyXLLUVQUOSBMKQT-CBBHLCHESA-N
MW797.85 g/mol
LogP2.46
Rot. Bonds11

About [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 54475767) has the molecular formula C41H51NO15 and a molecular weight of 797.85 g/mol. Its IUPAC name is [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

Compound Name[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
PubChem CID54475767
Molecular FormulaC41H51NO15
Molecular Weight797.85 g/mol
Exact Mass797.33
IUPAC Name[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESC=CCOC(=O)NC(C1CC1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(OC(C)=O)=C(C1C)C2(C)C
InChIInChI=1S/C41H51NO15/c1-8-16-52-37(50)42-29(23-14-15-23)30(46)36(49)55-25-18-41(51)34(56-35(48)24-12-10-9-11-13-24)32-39(7,26(45)17-27-40(32,19-53-27)57-22(4)44)33(47)31(54-21(3)43)28(20(25)2)38(41,5)6/h8-13,20,23,25-27,29-30,32,34,45-46,51H,1,14-19H2,2-7H3,(H,42,50)/t20?,25?,26?,27?,29?,30?,32?,34?,39-,40+,41?/m1/s1
InChIKeyXLLUVQUOSBMKQT-CBBHLCHESA-N
XLogP2.46
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.85
LogP ≤ 52.46
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'}

Analyze [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91136823
[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54539318
[(1S,2S,3R,4S,7R,9S,10S,12E,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123199873
[(1S,2S,4S,9S,10S,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91190575
[(1S,2S,3R,4S,7R,9S,10S)-4,12-diacetyloxy-15-[(2R)-3-cyclohexylidene-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91267149
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 90813965
[(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91236624
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-cyclopropyl-2-hydroxy-3-(propan-2-yloxycarbonylamino)propanoyl]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 12073822
[(4S,10S)-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59869993
[(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123352882
[(13E)-4,13-diacetyloxy-1-hydroxy-16-(2-hydroxyacetyl)oxy-10,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-13-en-2-yl] benzoate
CID 123751360
[(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 90974324

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The IUPAC name of [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 54475767) is [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.
What is the SMILES notation for [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The canonical SMILES for [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is C=CCOC(=O)NC(C1CC1)C(O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(OC(C)=O)=C(C1C)C2(C)C.
What is the InChIKey of [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The InChIKey is XLLUVQUOSBMKQT-CBBHLCHESA-N. The full InChI is InChI=1S/C41H51NO15/c1-8-16-52-37(50)42-29(23-14-15-23)30(46)36(49)55-25-18-41(51)34(56-35(48)24-12-10-9-11-13-24)32-39(7,26(45)17-27-40(32,19-53-27)57-22(4)44)33(47)31(54-21(3)43)28(20(25)2)38(41,5)6/h8-13,20,23,25-27,29-30,32,34,45-46,51H,1,14-19H2,2-7H3,(H,42,50)/t20?,25?,26?,27?,29?,30?,32?,34?,39-,40+,41?/m1/s1.
What are the key properties of [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 797.85 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 54475767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).