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

C51H74O24 — CID 155806006

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

(2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one (PubChem CID 155806006) has the molecular formula C51H74O24 and a molecular weight of 1071.13 g/mol. Its IUPAC name is (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

• Compound Name: (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
• PubChem CID: 155806006
• Molecular Formula: C51H74O24
• Molecular Weight: 1071.13 g/mol
• Exact Mass: 1070.46
• IUPAC Name: (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
• SMILES: COC(C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)C(C)O5)[C@H](O)C(C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)C(C)O3)[C@@H](O)C(C)O2)[C@H](O)C(C)O1
• InChI: InChI=1S/C51H74O24/c1-18(52)41(55)49(63)50(65-8)27-11-25-9-24-10-26(71-35-15-31(44(58)21(4)67-35)72-34-13-29(54)42(56)19(2)66-34)12-28(53)39(24)47(61)40(25)48(62)51(27)75-38-17-33(46(60)23(6)70-38)74-37-16-32(45(59)22(5)69-37)73-36-14-30(64-7)43(57)20(3)68-36/h9-10,12,18-23,27,29-38,41-46,50-61H,11,13-17H2,1-8H3/t18-,19?,20?,21?,22?,23?,27+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,41+,42-,43-,44-,45+,46-,50?,51+/m1/s1
• InChIKey: IYBVCWAMHGKOQK-KCXPONGWSA-N
• XLogP: -0.29
• TPSA: 347.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.13
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one?

The IUPAC name of (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one (CID 155806006) is (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one.

What is the SMILES notation for (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one?

The canonical SMILES for (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one is COC(C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)C(C)O5)[C@H](O)C(C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](OC)[C@H](O)C(C)O3)[C@@H](O)C(C)O2)[C@H](O)C(C)O1.

What is the InChIKey of (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one?

The InChIKey is IYBVCWAMHGKOQK-KCXPONGWSA-N. The full InChI is InChI=1S/C51H74O24/c1-18(52)41(55)49(63)50(65-8)27-11-25-9-24-10-26(71-35-15-31(44(58)21(4)67-35)72-34-13-29(54)42(56)19(2)66-34)12-28(53)39(24)47(61)40(25)48(62)51(27)75-38-17-33(46(60)23(6)70-38)74-37-16-32(45(59)22(5)69-37)73-36-14-30(64-7)43(57)20(3)68-36/h9-10,12,18-23,27,29-38,41-46,50-61H,11,13-17H2,1-8H3/t18-,19?,20?,21?,22?,23?,27+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,41+,42-,43-,44-,45+,46-,50?,51+/m1/s1.

What are the key properties of (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one?

(2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 1071.13 g/mol, XLogP of -0.29, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 155806006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).