(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

C31H36O11 — CID 101242191

IUPAC(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
SMILESC[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4CC[C@@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O
InChIInChI=1S/C31H36O11/c1-14-19(32)6-8-21(40-14)16-4-5-17-24(26(16)35)27(36)18-10-11-30(39)13-29(3,38)12-22(34)31(30,25(18)28(17)37)42-23-9-7-20(33)15(2)41-23/h4-5,10-11,14-15,19-21,23,32-33,35,38-39H,6-9,12-13H2,1-3H3/t14-,15+,19-,20+,21-,23+,29+,30+,31+/m1/s1
InChIKeyMSGVFSQFVAYHDB-CXCGZNLQSA-N
MW584.62 g/mol
LogP1.72
Rot. Bonds3

About (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

(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 (PubChem CID 101242191) has the molecular formula C31H36O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101242191
Molecular FormulaC31H36O11
Molecular Weight584.62 g/mol
Exact Mass584.23
IUPAC Name(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
SMILESC[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4CC[C@@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O
InChIInChI=1S/C31H36O11/c1-14-19(32)6-8-21(40-14)16-4-5-17-24(26(16)35)27(36)18-10-11-30(39)13-29(3,38)12-22(34)31(30,25(18)28(17)37)42-23-9-7-20(33)15(2)41-23/h4-5,10-11,14-15,19-21,23,32-33,35,38-39H,6-9,12-13H2,1-3H3/t14-,15+,19-,20+,21-,23+,29+,30+,31+/m1/s1
InChIKeyMSGVFSQFVAYHDB-CXCGZNLQSA-N
XLogP1.72
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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
(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
[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
(3S,6R,8R)-15-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-6,8,14-trihydroxy-3-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione
CID 3086507
(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
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 163065800

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1O[C@@H](O[C@]23C(=O)C[C@](C)(O)C[C@@]2(O)C=CC2=C3C(=O)c3ccc([C@H]4CC[C@@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is MSGVFSQFVAYHDB-CXCGZNLQSA-N. The full InChI is InChI=1S/C31H36O11/c1-14-19(32)6-8-21(40-14)16-4-5-17-24(26(16)35)27(36)18-10-11-30(39)13-29(3,38)12-22(34)31(30,25(18)28(17)37)42-23-9-7-20(33)15(2)41-23/h4-5,10-11,14-15,19-21,23,32-33,35,38-39H,6-9,12-13H2,1-3H3/t14-,15+,19-,20+,21-,23+,29+,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 584.62 g/mol, XLogP of 1.72, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101242191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).