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

C46H66O20 — CID 90131162

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

(2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one (PubChem CID 90131162) has the molecular formula C46H66O20 and a molecular weight of 939.01 g/mol. Its IUPAC name is (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

• Compound Name: (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
• PubChem CID: 90131162
• Molecular Formula: C46H66O20
• Molecular Weight: 939.01 g/mol
• Exact Mass: 938.41
• IUPAC Name: (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
• SMILES: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4CC[C@H](O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2CC(O[C@H]3CC(C)(O)[C@H](O)C(C)O3)[C@@H](O)C(C)O2)[C@H](O)C(C)O1
• InChI: InChI=1S/C46H66O20/c1-17-27(63-30-10-9-26(48)19(3)59-30)13-24-11-23-12-25(43(58-8)42(55)37(50)18(2)47)44(41(54)35(23)40(53)34(24)36(17)49)66-32-15-28(38(51)21(5)61-32)64-31-14-29(39(52)20(4)60-31)65-33-16-46(7,57)45(56)22(6)62-33/h11,13,18-22,25-26,28-33,37-39,43-45,47-53,56-57H,9-10,12,14-16H2,1-8H3/t18-,19?,20?,21?,22?,25+,26+,28-,29?,30+,31+,32+,33+,37+,38-,39+,43+,44+,45-,46?/m1/s1
• InChIKey: GASDEGHQVQRIHM-XHGAMVQBSA-N
• XLogP: 0.90
• TPSA: 299.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.01
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one?

The IUPAC name of (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one (CID 90131162) is (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one.

What is the SMILES notation for (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one?

The canonical SMILES for (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one is CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4CC[C@H](O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2CC(O[C@H]3CC(C)(O)[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)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one?

The InChIKey is GASDEGHQVQRIHM-XHGAMVQBSA-N. The full InChI is InChI=1S/C46H66O20/c1-17-27(63-30-10-9-26(48)19(3)59-30)13-24-11-23-12-25(43(58-8)42(55)37(50)18(2)47)44(41(54)35(23)40(53)34(24)36(17)49)66-32-15-28(38(51)21(5)61-32)64-31-14-29(39(52)20(4)60-31)65-33-16-46(7,57)45(56)22(6)62-33/h11,13,18-22,25-26,28-33,37-39,43-45,47-53,56-57H,9-10,12,14-16H2,1-8H3/t18-,19?,20?,21?,22?,25+,26+,28-,29?,30+,31+,32+,33+,37+,38-,39+,43+,44+,45-,46?/m1/s1.

What are the key properties of (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one?

(2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 939.01 g/mol, XLogP of 0.90, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 90131162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).