[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

C103H139N3O63 — CID 21457247

IUPAC[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCC(=O)NC[C@@H]3O[C@@H]4O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)[C@@H](OC(=O)c3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C103H139N3O63/c1-36(113)141-33-57-82(144-38(3)115)86(146-40(5)117)89(148-42(7)119)102(158-57)143-35-56-84(160-93(139)45-15-11-9-12-16-45)85(169-103-90(149-43(8)120)87(147-41(6)118)83(145-39(4)116)58(159-103)34-142-37(2)114)88(161-94(140)46-17-13-10-14-18-46)92(150-56)106-91(138)48(25-44-19-21-47(121)22-20-44)105-60(123)24-23-59(122)104-26-49-75-61(124)68(131)95(151-49)163-76-50(27-107)153-97(70(133)63(76)126)165-78-52(29-109)155-99(72(135)65(78)128)167-80-54(31-111)157-101(74(137)67(80)130)168-81-55(32-112)156-100(73(136)66(81)129)166-79-53(30-110)154-98(71(134)64(79)127)164-77-51(28-108)152-96(162-75)69(132)62(77)125/h9-22,48-58,61-90,92,95-103,107-112,121,124-137H,23-35H2,1-8H3,(H,104,122)(H,105,123)(H,106,138)/t48-,49-,50+,51-,52+,53-,54+,55-,56+,57+,58+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71+,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,92+,95+,96+,97+,98+,99+,100+,101+,102-,103+/m0/s1
InChIKeyHXQZZDONZOMBFT-RCBKVEHYSA-N
MW2427.20 g/mol
LogP-14.03
Rot. Bonds35

About [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 21457247) has the molecular formula C103H139N3O63 and a molecular weight of 2427.20 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
PubChem CID21457247
Molecular FormulaC103H139N3O63
Molecular Weight2427.20 g/mol
Exact Mass2425.78
IUPAC Name[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCC(=O)NC[C@@H]3O[C@@H]4O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)[C@@H](OC(=O)c3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C103H139N3O63/c1-36(113)141-33-57-82(144-38(3)115)86(146-40(5)117)89(148-42(7)119)102(158-57)143-35-56-84(160-93(139)45-15-11-9-12-16-45)85(169-103-90(149-43(8)120)87(147-41(6)118)83(145-39(4)116)58(159-103)34-142-37(2)114)88(161-94(140)46-17-13-10-14-18-46)92(150-56)106-91(138)48(25-44-19-21-47(121)22-20-44)105-60(123)24-23-59(122)104-26-49-75-61(124)68(131)95(151-49)163-76-50(27-107)153-97(70(133)63(76)126)165-78-52(29-109)155-99(72(135)65(78)128)167-80-54(31-111)157-101(74(137)67(80)130)168-81-55(32-112)156-100(73(136)66(81)129)166-79-53(30-110)154-98(71(134)64(79)127)164-77-51(28-108)152-96(162-75)69(132)62(77)125/h9-22,48-58,61-90,92,95-103,107-112,121,124-137H,23-35H2,1-8H3,(H,104,122)(H,105,123)(H,106,138)/t48-,49-,50+,51-,52+,53-,54+,55-,56+,57+,58+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71+,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,92+,95+,96+,97+,98+,99+,100+,101+,102-,103+/m0/s1
InChIKeyHXQZZDONZOMBFT-RCBKVEHYSA-N
XLogP-14.03
TPSA950.50 Ų
H-Bond Donors24
H-Bond Acceptors63
Rotatable Bonds35
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002427.20
LogP ≤ 5-14.03
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1063

Analyze [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]oxan-2-yl]methyl benzoate
CID 15977428
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
(2S)-3-(4-methoxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoic acid
CID 21457103
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(benzenecarbonothioylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102018068
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 88637850
[3,4-dibenzoyloxy-6-[[(3R,4S,6R)-3,5-diacetyloxy-6-[3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(5R)-3,5-diacetyloxy-2-[3-acetyloxy-2-(acetyloxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-6-[[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-4-yl]oxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl benzoate
CID 91145801
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-aminooxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 44557509
[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (CID 21457247) is [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCC(=O)NC[C@@H]3O[C@@H]4O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@H]%10CO)O[C@H]9CO)O[C@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)[C@@H](OC(=O)c3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The InChIKey is HXQZZDONZOMBFT-RCBKVEHYSA-N. The full InChI is InChI=1S/C103H139N3O63/c1-36(113)141-33-57-82(144-38(3)115)86(146-40(5)117)89(148-42(7)119)102(158-57)143-35-56-84(160-93(139)45-15-11-9-12-16-45)85(169-103-90(149-43(8)120)87(147-41(6)118)83(145-39(4)116)58(159-103)34-142-37(2)114)88(161-94(140)46-17-13-10-14-18-46)92(150-56)106-91(138)48(25-44-19-21-47(121)22-20-44)105-60(123)24-23-59(122)104-26-49-75-61(124)68(131)95(151-49)163-76-50(27-107)153-97(70(133)63(76)126)165-78-52(29-109)155-99(72(135)65(78)128)167-80-54(31-111)157-101(74(137)67(80)130)168-81-55(32-112)156-100(73(136)66(81)129)166-79-53(30-110)154-98(71(134)64(79)127)164-77-51(28-108)152-96(162-75)69(132)62(77)125/h9-22,48-58,61-90,92,95-103,107-112,121,124-137H,23-35H2,1-8H3,(H,104,122)(H,105,123)(H,106,138)/t48-,49-,50+,51-,52+,53-,54+,55-,56+,57+,58+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71+,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,92+,95+,96+,97+,98+,99+,100+,101+,102-,103+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 2427.20 g/mol, XLogP of -14.03, 35 rotatable bonds, 24 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-[[(2S)-3-(4-hydroxyphenyl)-2-[[4-oxo-4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylamino]butanoyl]amino]propanoyl]amino]-4-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 21457247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).