(2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate

C45H50N4O18-2 — CID 134820174

IUPAC(2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate
SMILESC=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c2C)NC1=O
InChIInChI=1S/C45H52N4O18/c1-7-20-19(6)40(56)49-27(20)14-25-18(5)23(10-12-31(51)65-37-33(53)39(43(60)61)67-45(63)35(37)55)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(57)48-26)9-11-30(50)64-36-32(52)38(42(58)59)66-44(62)34(36)54/h7-8,13-14,32-39,44-47,52-55,62-63H,1-2,9-12,15H2,3-6H3,(H,48,57)(H,49,56)(H,58,59)(H,60,61)/p-2/b26-13-,27-14-/t32-,33-,34+,35+,36-,37-,38-,39-,44+,45+/m0/s1
InChIKeyMJRDPCMIUPHHDA-JVFYBLIPSA-L
MW934.90 g/mol
LogP-3.44
Rot. Bonds16

About (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate

(2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate (PubChem CID 134820174) has the molecular formula C45H50N4O18-2 and a molecular weight of 934.90 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate
PubChem CID134820174
Molecular FormulaC45H50N4O18-2
Molecular Weight934.90 g/mol
Exact Mass934.31
IUPAC Name(2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate
SMILESC=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c2C)NC1=O
InChIInChI=1S/C45H52N4O18/c1-7-20-19(6)40(56)49-27(20)14-25-18(5)23(10-12-31(51)65-37-33(53)39(43(60)61)67-45(63)35(37)55)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(57)48-26)9-11-30(50)64-36-32(52)38(42(58)59)66-44(62)34(36)54/h7-8,13-14,32-39,44-47,52-55,62-63H,1-2,9-12,15H2,3-6H3,(H,48,57)(H,49,56)(H,58,59)(H,60,61)/p-2/b26-13-,27-14-/t32-,33-,34+,35+,36-,37-,38-,39-,44+,45+/m0/s1
InChIKeyMJRDPCMIUPHHDA-JVFYBLIPSA-L
XLogP-3.44
TPSA362.48 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.90
LogP ≤ 5-3.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-4-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylic acid
CID 134820149
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dihydrochloride
CID 127253083
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 6508737
disodium;3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxido-3-(2-sulfoethylimino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]-N-(2-sulfoethyl)propanimidate
CID 101146087
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(2R)-thiiran-1-ium-2-yl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 134814229
methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 156594133
3-[2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-methylidenepyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 58612463
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-[4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 154815641
2-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(2-sulfoethyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]ethanesulfonic acid
CID 59687192
3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-(hydroperoxymethyl)-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 177468774
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-2H-pyrrol-3-yl]propanoic acid;hydrogen peroxide
CID 173397116
2-[3-[5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxo-3-(2-sulfoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoylamino]ethanesulfonic acid
CID 6441603

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate (CID 134820174) is (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate is C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@H](C(=O)[O-])[C@H]3O)c2C)NC1=O.
What is the InChIKey of (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate?
The InChIKey is MJRDPCMIUPHHDA-JVFYBLIPSA-L. The full InChI is InChI=1S/C45H52N4O18/c1-7-20-19(6)40(56)49-27(20)14-25-18(5)23(10-12-31(51)65-37-33(53)39(43(60)61)67-45(63)35(37)55)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(57)48-26)9-11-30(50)64-36-32(52)38(42(58)59)66-44(62)34(36)54/h7-8,13-14,32-39,44-47,52-55,62-63H,1-2,9-12,15H2,3-6H3,(H,48,57)(H,49,56)(H,58,59)(H,60,61)/p-2/b26-13-,27-14-/t32-,33-,34+,35+,36-,37-,38-,39-,44+,45+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate?
(2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate has a molecular weight of 934.90 g/mol, XLogP of -3.44, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-4-[3-[2-[[3-[3-[(2S,3S,4S,5R,6R)-2-carboxylato-3,5,6-trihydroxyoxan-4-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,5,6-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 134820174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).