methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate

C32H30O14 — CID 5321207

IUPACmethyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILESCOC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)C(O)C4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)C2O
InChIInChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12+,27?,28?,31?,32?
InChIKeyNFZJAYYORNVZNI-HTZODFACSA-N
MW638.58 g/mol
LogP1.85
Rot. Bonds3

About methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate

methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate (PubChem CID 5321207) has the molecular formula C32H30O14 and a molecular weight of 638.58 g/mol. Its IUPAC name is methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
PubChem CID5321207
Molecular FormulaC32H30O14
Molecular Weight638.58 g/mol
Exact Mass638.16
IUPAC Namemethyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILESCOC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)C(O)C4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)C2O
InChIInChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12+,27?,28?,31?,32?
InChIKeyNFZJAYYORNVZNI-HTZODFACSA-N
XLogP1.85
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 101306820
methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,8,9-tetrahydroxy-10a-methoxycarbonyl-6-methyl-5,6,7,9-tetrahydroxanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 75223386
ethyl (3R,4S,4aS)-7-[(5S,6R,10aS)-10a-ethoxycarbonyl-1,5,9-trihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 25233466
methyl (3S,4R,4aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162860143
methyl (3R,4S,4aS)-5-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162871828
methyl (4S,4aR)-4-acetyloxy-7-[(5S,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162844344
methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 156581604
[(3S,4S,4aS)-7-[(5S,6S,10aR)-1,5,9,10a-tetrahydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 170988410
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85396775
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098629
[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 163110033
[4-acetyloxy-5-[5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
CID 85098628

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate?
The IUPAC name of methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate (CID 5321207) is methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate.
What is the SMILES notation for methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate?
The canonical SMILES for methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate is COC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)C(O)C4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)C2O.
What is the InChIKey of methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate?
The InChIKey is NFZJAYYORNVZNI-HTZODFACSA-N. The full InChI is InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12+,27?,28?,31?,32?.
What are the key properties of methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate?
methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate has a molecular weight of 638.58 g/mol, XLogP of 1.85, 3 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate is sourced from PubChem (CID 5321207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).