9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione

C31H28O10 — CID 163195305

IUPAC9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@@H]2C[C@H]4OC5O[C@H](C)C(=O)CC5O[C@@H]4[C@@H](C)O2)c1O)C3=O
InChIInChI=1S/C31H28O10/c1-11-6-16-19(33)8-17-25(24(16)20(34)7-11)28(36)15-5-4-14(27(35)26(15)29(17)37)21-10-22-30(13(3)38-21)40-23-9-18(32)12(2)39-31(23)41-22/h4-8,12-13,21-23,30-31,33-35H,9-10H2,1-3H3/t12-,13-,21+,22-,23?,30-,31?/m1/s1
InChIKeyUAKCZICSIKJWDB-MEAGLVDUSA-N
MW560.56 g/mol
LogP3.75
Rot. Bonds1

About 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione

9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 163195305) has the molecular formula C31H28O10 and a molecular weight of 560.56 g/mol. Its IUPAC name is 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID163195305
Molecular FormulaC31H28O10
Molecular Weight560.56 g/mol
Exact Mass560.17
IUPAC Name9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@@H]2C[C@H]4OC5O[C@H](C)C(=O)CC5O[C@@H]4[C@@H](C)O2)c1O)C3=O
InChIInChI=1S/C31H28O10/c1-11-6-16-19(33)8-17-25(24(16)20(34)7-11)28(36)15-5-4-14(27(35)26(15)29(17)37)21-10-22-30(13(3)38-21)40-23-9-18(32)12(2)39-31(23)41-22/h4-8,12-13,21-23,30-31,33-35H,9-10H2,1-3H3/t12-,13-,21+,22-,23?,30-,31?/m1/s1
InChIKeyUAKCZICSIKJWDB-MEAGLVDUSA-N
XLogP3.75
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}

Analyze 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione with MolForge

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Related Compounds

2-[(1S,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,6,10-trihydroxy-8-methyltetracene-5,12-dione
CID 163109843
9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
CID 163061758
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
CID 139590638
(3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 162889213
9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione
CID 156580825
(3S,4aS,12bR)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 177455150
(3R)-4-[6-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5-dihydroxy-9,10-dioxoanthracen-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]oxybutanoic acid
CID 163194717
4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid
CID 76513740
(17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one
CID 171126244
(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 164625281
(7S,9S,10R)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-10-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3S,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 163066169
(5S,6S)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 139590640

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione (CID 163195305) is 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione is Cc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@@H]2C[C@H]4OC5O[C@H](C)C(=O)CC5O[C@@H]4[C@@H](C)O2)c1O)C3=O.
What is the InChIKey of 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is UAKCZICSIKJWDB-MEAGLVDUSA-N. The full InChI is InChI=1S/C31H28O10/c1-11-6-16-19(33)8-17-25(24(16)20(34)7-11)28(36)15-5-4-14(27(35)26(15)29(17)37)21-10-22-30(13(3)38-21)40-23-9-18(32)12(2)39-31(23)41-22/h4-8,12-13,21-23,30-31,33-35H,9-10H2,1-3H3/t12-,13-,21+,22-,23?,30-,31?/m1/s1.
What are the key properties of 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 560.56 g/mol, XLogP of 3.75, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 163195305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).