(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C25H26O10 — CID 93061583

IUPAC(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESC[C@@H]1O[C@@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O
InChIInChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11-,14+,16-,21+,23+,24+,25-/m0/s1
InChIKeyCKZNKYSWWCSICZ-BFKFBTNVSA-N
MW486.47 g/mol
LogP0.09
Rot. Bonds2

About (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 93061583) has the molecular formula C25H26O10 and a molecular weight of 486.47 g/mol. Its IUPAC name is (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID93061583
Molecular FormulaC25H26O10
Molecular Weight486.47 g/mol
Exact Mass486.15
IUPAC Name(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESC[C@@H]1O[C@@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O
InChIInChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11-,14+,16-,21+,23+,24+,25-/m0/s1
InChIKeyCKZNKYSWWCSICZ-BFKFBTNVSA-N
XLogP0.09
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione with MolForge

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Related Compounds

(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 93061581
(2R,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162856728
(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 101242191
9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162850557
(2S,3R,4aS,12bR)-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8-trihydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162851613
(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 118701135
3,4a,8-trihydroxy-9-[5-hydroxy-4-[5-(4-hydroxy-6-methyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162925375
9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 10418027
(2S,4S,5S)-4-[(1E,3E,5E)-7-[(2R,6R)-6-[(2R,3R,4aR,12bR)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl]-2-methyloxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid
CID 162949448
[6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate
CID 14314023
(3R,4aR,12bS)-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-[(2R,6S)-3-methoxy-6-methyl-5-oxooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11194238
(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2R,5S,6R)-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 163046532

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 93061583) is (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is C[C@@H]1O[C@@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CC[C@H]1O.
What is the InChIKey of (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is CKZNKYSWWCSICZ-BFKFBTNVSA-N. The full InChI is InChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11-,14+,16-,21+,23+,24+,25-/m0/s1.
What are the key properties of (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 486.47 g/mol, XLogP of 0.09, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 93061583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).