(2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one

C50H72O23 — CID 162821068

IUPAC(2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one
SMILESCO[C@@H]([C@@H]1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC1CC(OC2CC(OC3CC(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1)[C@@H](O)C(C)=O
InChIInChI=1S/C50H72O23/c1-17-29(69-35-14-30(44(58)21(5)66-35)70-33-12-27(52)42(56)19(3)64-33)11-25-9-24-10-26(49(63-8)41(55)18(2)51)50(48(62)39(24)47(61)38(25)40(17)54)73-37-16-32(46(60)23(7)68-37)72-36-15-31(45(59)22(6)67-36)71-34-13-28(53)43(57)20(4)65-34/h9,11,19-23,26-28,30-37,41-46,49-50,52-61H,10,12-16H2,1-8H3/t19?,20?,21?,22?,23?,26-,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,41-,42?,43?,44?,45?,46?,49-,50-/m0/s1
InChIKeySIAGEHVRBMLBNH-BBDIVIQWSA-N
MW1041.10 g/mol
LogP-0.00
Rot. Bonds14

About (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one

(2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one (PubChem CID 162821068) has the molecular formula C50H72O23 and a molecular weight of 1041.10 g/mol. Its IUPAC name is (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

Compound Name(2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one
PubChem CID162821068
Molecular FormulaC50H72O23
Molecular Weight1041.10 g/mol
Exact Mass1040.45
IUPAC Name(2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one
SMILESCO[C@@H]([C@@H]1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC1CC(OC2CC(OC3CC(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1)[C@@H](O)C(C)=O
InChIInChI=1S/C50H72O23/c1-17-29(69-35-14-30(44(58)21(5)66-35)70-33-12-27(52)42(56)19(3)64-33)11-25-9-24-10-26(49(63-8)41(55)18(2)51)50(48(62)39(24)47(61)38(25)40(17)54)73-37-16-32(46(60)23(7)68-37)72-36-15-31(45(59)22(6)67-36)71-34-13-28(53)43(57)20(4)65-34/h9,11,19-23,26-28,30-37,41-46,49-50,52-61H,10,12-16H2,1-8H3/t19?,20?,21?,22?,23?,26-,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,41-,42?,43?,44?,45?,46?,49-,50-/m0/s1
InChIKeySIAGEHVRBMLBNH-BBDIVIQWSA-N
XLogP-0.00
TPSA337.97 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.10
LogP ≤ 5-0.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-(2-hydroxy-1-methoxy-3-oxobutyl)-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 163100261
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-7-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 59053132
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-7-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 50908307
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 71460275
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-[(2S,4R,5R,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 162893477
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-[(2S,5R,6R)-4-[(2S,4R,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-6-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 25003483
(1S,3S)-1-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-1-methoxypentane-2,4-dione
CID 101389711
(2S,3S)-2-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 52945526
2-[7-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-3-[5-hydroxy-4-[5-hydroxy-6-methyl-4-(4,5,6-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
CID 163070573
[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4R,5R)-4-[(2S,4R,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-7-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate
CID 89113702
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 50905734
[(3R,4R,6S)-6-[(3R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-7-[(1S)-1-methoxy-2,3-dioxobutyl]-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 90273757

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one?
The IUPAC name of (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one (CID 162821068) is (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one.
What is the SMILES notation for (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one?
The canonical SMILES for (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one is CO[C@@H]([C@@H]1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC1CC(OC2CC(OC3CC(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1)[C@@H](O)C(C)=O.
What is the InChIKey of (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one?
The InChIKey is SIAGEHVRBMLBNH-BBDIVIQWSA-N. The full InChI is InChI=1S/C50H72O23/c1-17-29(69-35-14-30(44(58)21(5)66-35)70-33-12-27(52)42(56)19(3)64-33)11-25-9-24-10-26(49(63-8)41(55)18(2)51)50(48(62)39(24)47(61)38(25)40(17)54)73-37-16-32(46(60)23(7)68-37)72-36-15-31(45(59)22(6)67-36)71-34-13-28(53)43(57)20(4)65-34/h9,11,19-23,26-28,30-37,41-46,49-50,52-61H,10,12-16H2,1-8H3/t19?,20?,21?,22?,23?,26-,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,41-,42?,43?,44?,45?,46?,49-,50-/m0/s1.
What are the key properties of (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one?
(2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 1041.10 g/mol, XLogP of -0.00, 14 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-3-[(1S,2R)-2-hydroxy-1-methoxy-3-oxobutyl]-7-methyl-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 162821068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).