(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

C27H28O9 — CID 139590640

IUPAC(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
SMILESCO[C@H]1C2=C(C(=O)c3ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)c2c(O)cc(C)cc2[C@@H]1OC
InChIInChI=1S/C27H28O9/c1-10-7-14-18(15(28)8-10)20-21(27(35-4)26(14)34-3)25(33)19-13(24(20)32)6-5-12(23(19)31)17-9-16(29)22(30)11(2)36-17/h5-8,11,16-17,22,26-31H,9H2,1-4H3/t11-,16-,17-,22-,26+,27+/m1/s1
InChIKeyQXVJOSLNSWQRDN-XCSAGYOVSA-N
MW496.51 g/mol
LogP2.53
Rot. Bonds3

About (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

(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 (PubChem CID 139590640) has the molecular formula C27H28O9 and a molecular weight of 496.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139590640
Molecular FormulaC27H28O9
Molecular Weight496.51 g/mol
Exact Mass496.17
IUPAC Name(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
SMILESCO[C@H]1C2=C(C(=O)c3ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)c2c(O)cc(C)cc2[C@@H]1OC
InChIInChI=1S/C27H28O9/c1-10-7-14-18(15(28)8-10)20-21(27(35-4)26(14)34-3)25(33)19-13(24(20)32)6-5-12(23(19)31)17-9-16(29)22(30)11(2)36-17/h5-8,11,16-17,22,26-31H,9H2,1-4H3/t11-,16-,17-,22-,26+,27+/m1/s1
InChIKeyQXVJOSLNSWQRDN-XCSAGYOVSA-N
XLogP2.53
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 162820907
(3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propan-2-yl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 139584482
(3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 162868596
(3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 71473251
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
(2R,3S,4R,6R)-6-(1-hydroxy-9,10-dimethoxy-9,10-dihydroanthracen-2-yl)-2-methyloxane-3,4-diol
CID 10548197
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
methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 85096908
9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
CID 163061758
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C2=C(C(=O)c3ccc([C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)c2c(O)cc(C)cc2[C@@H]1OC.
What is the InChIKey of (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?
The InChIKey is QXVJOSLNSWQRDN-XCSAGYOVSA-N. The full InChI is InChI=1S/C27H28O9/c1-10-7-14-18(15(28)8-10)20-21(27(35-4)26(14)34-3)25(33)19-13(24(20)32)6-5-12(23(19)31)17-9-16(29)22(30)11(2)36-17/h5-8,11,16-17,22,26-31H,9H2,1-4H3/t11-,16-,17-,22-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.51 g/mol, XLogP of 2.53, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139590640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).