[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

C49H62Cl2N2O19 — CID 135938601

IUPAC[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
SMILESCOC(C(=O)[C@@H](O)[C@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccc(Cl)c(Cl)c4)c(O)cc(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
InChIInChI=1S/C49H62Cl2N2O19/c1-18(2)48(63)72-47-22(6)68-35(17-49(47,7)64)70-32-15-33(66-20(4)41(32)59)69-31-16-34(67-21(5)40(31)58)71-46-26(45(65-8)44(62)39(57)19(3)54)12-23-11-25-37(42(60)36(23)43(46)61)29(55)14-30(56)38(25)53-52-24-9-10-27(50)28(51)13-24/h9-11,13-14,18-22,26,31-35,39-41,45-47,54-60,64H,12,15-17H2,1-8H3/b53-52+/t19-,20+,21+,22-,26-,31+,32+,33-,34-,35-,39-,40+,41+,45?,46?,47-,49-/m0/s1
InChIKeyMIOUNLMRHVSURH-NZDJGATASA-N
MW1053.94 g/mol
LogP4.96
Rot. Bonds15

About [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate (PubChem CID 135938601) has the molecular formula C49H62Cl2N2O19 and a molecular weight of 1053.94 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
PubChem CID135938601
Molecular FormulaC49H62Cl2N2O19
Molecular Weight1053.94 g/mol
Exact Mass1052.33
IUPAC Name[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
SMILESCOC(C(=O)[C@@H](O)[C@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccc(Cl)c(Cl)c4)c(O)cc(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
InChIInChI=1S/C49H62Cl2N2O19/c1-18(2)48(63)72-47-22(6)68-35(17-49(47,7)64)70-32-15-33(66-20(4)41(32)59)69-31-16-34(67-21(5)40(31)58)71-46-26(45(65-8)44(62)39(57)19(3)54)12-23-11-25-37(42(60)36(23)43(46)61)29(55)14-30(56)38(25)53-52-24-9-10-27(50)28(51)13-24/h9-11,13-14,18-22,26,31-35,39-41,45-47,54-60,64H,12,15-17H2,1-8H3/b53-52+/t19-,20+,21+,22-,26-,31+,32+,33-,34-,35-,39-,40+,41+,45?,46?,47-,49-/m0/s1
InChIKeyMIOUNLMRHVSURH-NZDJGATASA-N
XLogP4.96
TPSA311.61 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.94
LogP ≤ 54.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate (CID 135938601) is [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate is COC(C(=O)[C@@H](O)[C@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccc(Cl)c(Cl)c4)c(O)cc(O)c3c(O)c2C(=O)C1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1.
What is the InChIKey of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?
The InChIKey is MIOUNLMRHVSURH-NZDJGATASA-N. The full InChI is InChI=1S/C49H62Cl2N2O19/c1-18(2)48(63)72-47-22(6)68-35(17-49(47,7)64)70-32-15-33(66-20(4)41(32)59)69-31-16-34(67-21(5)40(31)58)71-46-26(45(65-8)44(62)39(57)19(3)54)12-23-11-25-37(42(60)36(23)43(46)61)29(55)14-30(56)38(25)53-52-24-9-10-27(50)28(51)13-24/h9-11,13-14,18-22,26,31-35,39-41,45-47,54-60,64H,12,15-17H2,1-8H3/b53-52+/t19-,20+,21+,22-,26-,31+,32+,33-,34-,35-,39-,40+,41+,45?,46?,47-,49-/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?
[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate has a molecular weight of 1053.94 g/mol, XLogP of 4.96, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(3S)-5-[(3,4-dichlorophenyl)diazenyl]-3-[(3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6,8,9-trihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 135938601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).