(4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione

C25H24O13 — CID 66575602

IUPAC(4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)C(=O)c2cc4c(c(O)c2C3=O)[C@H]2[C@H](OC[C@H]2O)O4)O[C@@H]1CO
InChIInChI=1S/C25H24O13/c1-34-23-13(5-26)38-25(22(33)21(23)32)36-7-2-8-14(10(27)3-7)19(30)15-9(18(8)29)4-12-17(20(15)31)16-11(28)6-35-24(16)37-12/h2-4,11,13,16,21-28,31-33H,5-6H2,1H3/t11-,13-,16+,21-,22-,23-,24-,25-/m1/s1
InChIKeyXGNJNTMYIQAGAZ-COQUDBGOSA-N
MW532.45 g/mol
LogP-1.10
Rot. Bonds4

About (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione

(4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione (PubChem CID 66575602) has the molecular formula C25H24O13 and a molecular weight of 532.45 g/mol. Its IUPAC name is (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione.

Molecular Properties

Compound Name(4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
PubChem CID66575602
Molecular FormulaC25H24O13
Molecular Weight532.45 g/mol
Exact Mass532.12
IUPAC Name(4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)C(=O)c2cc4c(c(O)c2C3=O)[C@H]2[C@H](OC[C@H]2O)O4)O[C@@H]1CO
InChIInChI=1S/C25H24O13/c1-34-23-13(5-26)38-25(22(33)21(23)32)36-7-2-8-14(10(27)3-7)19(30)15-9(18(8)29)4-12-17(20(15)31)16-11(28)6-35-24(16)37-12/h2-4,11,13,16,21-28,31-33H,5-6H2,1H3/t11-,13-,16+,21-,22-,23-,24-,25-/m1/s1
InChIKeyXGNJNTMYIQAGAZ-COQUDBGOSA-N
XLogP-1.10
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione with MolForge

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Related Compounds

(1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 102489275
(1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163064388
(2S,3S)-8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,6-dihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one
CID 86573929
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 38357755
6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
CID 56657020
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[[(2R)-7-hydroxy-2-penta-1,3-dienyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-5-methoxyoxane-3,4-diol
CID 146683556
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707
1,3-dihydroxy-6-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 13084800
1,8-dihydroxy-3-methyl-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938393
3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162837455
[5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate
CID 162944610
(2S,3R,4R,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 102274085

Frequently Asked Questions

What is the IUPAC name of (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione?
The IUPAC name of (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione (CID 66575602) is (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione.
What is the SMILES notation for (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione?
The canonical SMILES for (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione is CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)c3c(c2)C(=O)c2cc4c(c(O)c2C3=O)[C@H]2[C@H](OC[C@H]2O)O4)O[C@@H]1CO.
What is the InChIKey of (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione?
The InChIKey is XGNJNTMYIQAGAZ-COQUDBGOSA-N. The full InChI is InChI=1S/C25H24O13/c1-34-23-13(5-26)38-25(22(33)21(23)32)36-7-2-8-14(10(27)3-7)19(30)15-9(18(8)29)4-12-17(20(15)31)16-11(28)6-35-24(16)37-12/h2-4,11,13,16,21-28,31-33H,5-6H2,1H3/t11-,13-,16+,21-,22-,23-,24-,25-/m1/s1.
What are the key properties of (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione?
(4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione has a molecular weight of 532.45 g/mol, XLogP of -1.10, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8R)-16-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-2,5,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione is sourced from PubChem (CID 66575602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).