2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione

C32H26O13 — CID 14104232

IUPAC2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)[C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)c1C2=O
InChIInChI=1S/C32H26O13/c1-9-5-11-17(26(37)16-12(24(11)35)6-10(44-3)7-14(16)33)20(23(9)34)19-15(45-4)8-13-18(27(19)38)28(39)21-22(25(13)36)30(41)32(2,43)31(42)29(21)40/h5-8,29-31,33-34,38,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
InChIKeyPSGFKGASHCTNSI-BVEPWEIPSA-N
MW618.55 g/mol
LogP1.09
Rot. Bonds3

About 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione

2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione (PubChem CID 14104232) has the molecular formula C32H26O13 and a molecular weight of 618.55 g/mol. Its IUPAC name is 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
PubChem CID14104232
Molecular FormulaC32H26O13
Molecular Weight618.55 g/mol
Exact Mass618.14
IUPAC Name2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
SMILESCOc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)[C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)c1C2=O
InChIInChI=1S/C32H26O13/c1-9-5-11-17(26(37)16-12(24(11)35)6-10(44-3)7-14(16)33)20(23(9)34)19-15(45-4)8-13-18(27(19)38)28(39)21-22(25(13)36)30(41)32(2,43)31(42)29(21)40/h5-8,29-31,33-34,38,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
InChIKeyPSGFKGASHCTNSI-BVEPWEIPSA-N
XLogP1.09
TPSA228.35 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 51.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione with MolForge

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Related Compounds

CID 5281807
CID 5281807
CID 163659
CID 163659
CID 5281600
CID 5281600
CID 14749
CID 14749
CID 10639
CID 10639
CID 10255083
CID 10255083
CID 5280441
CID 5280441
CID 162350
CID 162350
CID 3663
CID 3663
CID 99649
CID 99649
CID 442664
CID 442664
CID 5271805
CID 5271805

Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
The IUPAC name of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione (CID 14104232) is 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
The canonical SMILES for 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione is COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc4c(c3O)C(=O)C3=C(C4=O)[C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)c1C2=O.
What is the InChIKey of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
The InChIKey is PSGFKGASHCTNSI-BVEPWEIPSA-N. The full InChI is InChI=1S/C32H26O13/c1-9-5-11-17(26(37)16-12(24(11)35)6-10(44-3)7-14(16)33)20(23(9)34)19-15(45-4)8-13-18(27(19)38)28(39)21-22(25(13)36)30(41)32(2,43)31(42)29(21)40/h5-8,29-31,33-34,38,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1.
What are the key properties of 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione?
2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione has a molecular weight of 618.55 g/mol, XLogP of 1.09, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dihydroxy-6-methoxy-3-methyl-1-[(5R,6S,7R,8S)-1,5,6,7,8-pentahydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 14104232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).