[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid

C170H207N5O50 — CID 158171786

IUPAC[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CCCCCCC(=O)O[C@@H](C(=O)OC1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.O=C(O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C59H70N2O17.C52H65NO15.C45H53NO14.C14H19NO4/c1-34-41(74-52(67)47(45(38-23-15-10-16-24-38)61-54(69)78-55(4,5)6)75-43(64)27-19-12-20-28-60-53(68)71-32-37-21-13-9-14-22-37)31-59(70)50(76-51(66)39-25-17-11-18-26-39)48-57(49(65)46(73-35(2)62)44(34)56(59,7)8)30-40(57)29-42-58(48,33-72-42)77-36(3)63;1-10-11-12-19-24-37(56)65-41(39(32-20-15-13-16-21-32)53-47(60)68-48(5,6)7)46(59)64-35-27-52(61)44(66-45(58)33-22-17-14-18-23-33)42-50(26-34(50)25-36-51(42,28-62-36)67-31(4)55)43(57)40(63-30(3)54)38(29(35)2)49(52,8)9;1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h9-11,13-18,21-26,40-42,45-48,50,70H,12,19-20,27-33H2,1-8H3,(H,60,68)(H,61,69);13-18,20-23,34-36,39-42,44,61H,10-12,19,24-28H2,1-9H3,(H,53,60);9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)/t40-,41?,42-,45+,46-,47-,48+,50+,57-,58+,59-;34-,35?,36-,39+,40-,41-,42+,44+,50-,51+,52-;28-,29?,30-,32+,33-,34-,35+,37+,43-,44+,45-;/m111./s1
InChIKeyFXNRFJBUQFEFMS-ZPFFUGRVSA-N
MW3120.51 g/mol
LogP21.53
Rot. Bonds50

About [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid

[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 158171786) has the molecular formula C170H207N5O50 and a molecular weight of 3120.51 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID158171786
Molecular FormulaC170H207N5O50
Molecular Weight3120.51 g/mol
Exact Mass3118.38
IUPAC Name[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CCCCCCC(=O)O[C@@H](C(=O)OC1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.O=C(O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C59H70N2O17.C52H65NO15.C45H53NO14.C14H19NO4/c1-34-41(74-52(67)47(45(38-23-15-10-16-24-38)61-54(69)78-55(4,5)6)75-43(64)27-19-12-20-28-60-53(68)71-32-37-21-13-9-14-22-37)31-59(70)50(76-51(66)39-25-17-11-18-26-39)48-57(49(65)46(73-35(2)62)44(34)56(59,7)8)30-40(57)29-42-58(48,33-72-42)77-36(3)63;1-10-11-12-19-24-37(56)65-41(39(32-20-15-13-16-21-32)53-47(60)68-48(5,6)7)46(59)64-35-27-52(61)44(66-45(58)33-22-17-14-18-23-33)42-50(26-34(50)25-36-51(42,28-62-36)67-31(4)55)43(57)40(63-30(3)54)38(29(35)2)49(52,8)9;1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h9-11,13-18,21-26,40-42,45-48,50,70H,12,19-20,27-33H2,1-8H3,(H,60,68)(H,61,69);13-18,20-23,34-36,39-42,44,61H,10-12,19,24-28H2,1-9H3,(H,53,60);9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)/t40-,41?,42-,45+,46-,47-,48+,50+,57-,58+,59-;34-,35?,36-,39+,40-,41-,42+,44+,50-,51+,52-;28-,29?,30-,32+,33-,34-,35+,37+,43-,44+,45-;/m111./s1
InChIKeyFXNRFJBUQFEFMS-ZPFFUGRVSA-N
XLogP21.53
TPSA756.97 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds50
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003120.51
LogP ≤ 521.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

Analyze [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 123488458
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 58371268
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-1-hydroxy-16-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 58595725
[(1S,4S,11R)-4,13-diacetyloxy-1-hydroxy-16-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 146157414
[(2R,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 58371296
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-diacetyloxy-16-[(2R,3S)-2-(6-aminohexanoyloxy)-3-(3,3-dimethylbutanoylamino)-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 87174374
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13,15,18,18-tetramethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 67967093
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nonanoyloxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161248148
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;amino hexanoate
CID 86656196
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-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-acetyloxy-15-[(2R,3S)-2-decanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-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-acetyloxy-15-[(2R,3S)-2-hexanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-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-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pentanoyloxy-3-phenylpropanoyl]oxy-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-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-propanoyloxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157298422
[(1S,4S,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158559441
[(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58371292

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid (CID 158171786) is [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid is CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](OC(=O)CCCCCNC(=O)OCc3ccccc3)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.CCCCCCC(=O)O[C@@H](C(=O)OC1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H]4C[C@@]43C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.O=C(O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is FXNRFJBUQFEFMS-ZPFFUGRVSA-N. The full InChI is InChI=1S/C59H70N2O17.C52H65NO15.C45H53NO14.C14H19NO4/c1-34-41(74-52(67)47(45(38-23-15-10-16-24-38)61-54(69)78-55(4,5)6)75-43(64)27-19-12-20-28-60-53(68)71-32-37-21-13-9-14-22-37)31-59(70)50(76-51(66)39-25-17-11-18-26-39)48-57(49(65)46(73-35(2)62)44(34)56(59,7)8)30-40(57)29-42-58(48,33-72-42)77-36(3)63;1-10-11-12-19-24-37(56)65-41(39(32-20-15-13-16-21-32)53-47(60)68-48(5,6)7)46(59)64-35-27-52(61)44(66-45(58)33-22-17-14-18-23-33)42-50(26-34(50)25-36-51(42,28-62-36)67-31(4)55)43(57)40(63-30(3)54)38(29(35)2)49(52,8)9;1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48;16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h9-11,13-18,21-26,40-42,45-48,50,70H,12,19-20,27-33H2,1-8H3,(H,60,68)(H,61,69);13-18,20-23,34-36,39-42,44,61H,10-12,19,24-28H2,1-9H3,(H,53,60);9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53);1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)/t40-,41?,42-,45+,46-,47-,48+,50+,57-,58+,59-;34-,35?,36-,39+,40-,41-,42+,44+,50-,51+,52-;28-,29?,30-,32+,33-,34-,35+,37+,43-,44+,45-;/m111./s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid?
[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 3120.51 g/mol, XLogP of 21.53, 50 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-16-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,11R,13R)-4,13-diacetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate;6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 158171786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).