[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate

C50H50O20 — CID 11829098

About [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 11829098) has the molecular formula C50H50O20 and a molecular weight of 970.93 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 11829098
• Molecular Formula: C50H50O20
• Molecular Weight: 970.93 g/mol
• Exact Mass: 970.29
• IUPAC Name: [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(O)c3c(c2)C(C2c4cc(C)cc(O)c4C(=O)c4c(O)cc(O[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C50H50O20/c1-17-9-27-35(29-13-25(15-33(57)39(29)42(60)37(27)31(55)11-17)69-49-47(67-23(7)53)44(62)45(20(4)64-49)65-21(5)51)36-28-10-18(2)12-32(56)38(28)43(61)40-30(36)14-26(16-34(40)58)70-50-48(68-24(8)54)46(66-22(6)52)41(59)19(3)63-50/h9-16,19-20,35-36,41,44-50,55-59,62H,1-8H3/t19-,20-,35?,36?,41-,44+,45-,46+,47+,48+,49-,50-/m0/s1
• InChIKey: JEXQJQKTBMMMPJ-YYMCVSOWSA-N
• XLogP: 3.87
• TPSA: 297.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.93
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate (CID 11829098) is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc(O)c3c(c2)C(C2c4cc(C)cc(O)c4C(=O)c4c(O)cc(O[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]5OC(C)=O)cc42)c2cc(C)cc(O)c2C3=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

The InChIKey is JEXQJQKTBMMMPJ-YYMCVSOWSA-N. The full InChI is InChI=1S/C50H50O20/c1-17-9-27-35(29-13-25(15-33(57)39(29)42(60)37(27)31(55)11-17)69-49-47(67-23(7)53)44(62)45(20(4)64-49)65-21(5)51)36-28-10-18(2)12-32(56)38(28)43(61)40-30(36)14-26(16-34(40)58)70-50-48(68-24(8)54)46(66-22(6)52)41(59)19(3)63-50/h9-16,19-20,35-36,41,44-50,55-59,62H,1-8H3/t19-,20-,35?,36?,41-,44+,45-,46+,47+,48+,49-,50-/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate?

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 970.93 g/mol, XLogP of 3.87, 9 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[[9-[2-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-2-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11829098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).