2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one

C37H35N2O10+ — CID 163079689

IUPAC2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCOc1cc(OC2OC(COCC3=C4[CH+]C=CC=C4N=C3)C(O)C(O)C2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C)cc2c1
InChIInChI=1S/C37H34N2O10/c1-19-11-21-12-23(46-2)13-28(31(21)33(42)30(19)27(40)16-39-15-20-7-3-4-9-25(20)36(39)45)48-37-35(44)34(43)32(41)29(49-37)18-47-17-22-14-38-26-10-6-5-8-24(22)26/h3-14,29,32,34-35,37,41,43-44H,15-18H2,1-2H3/p+1
InChIKeyLHFPVJAZLQQAII-UHFFFAOYSA-O
MW667.69 g/mol
LogP2.94
Rot. Bonds10

About 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one

2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 163079689) has the molecular formula C37H35N2O10+ and a molecular weight of 667.69 g/mol. Its IUPAC name is 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID163079689
Molecular FormulaC37H35N2O10+
Molecular Weight667.69 g/mol
Exact Mass667.23
IUPAC Name2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESCOc1cc(OC2OC(COCC3=C4[CH+]C=CC=C4N=C3)C(O)C(O)C2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C)cc2c1
InChIInChI=1S/C37H34N2O10/c1-19-11-21-12-23(46-2)13-28(31(21)33(42)30(19)27(40)16-39-15-20-7-3-4-9-25(20)36(39)45)48-37-35(44)34(43)32(41)29(49-37)18-47-17-22-14-38-26-10-6-5-8-24(22)26/h3-14,29,32,34-35,37,41,43-44H,15-18H2,1-2H3/p+1
InChIKeyLHFPVJAZLQQAII-UHFFFAOYSA-O
XLogP2.94
TPSA167.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 162825839
2-[2-[(13R,14R)-6-hydroxy-2-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3-(hydroxymethyl)-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxy-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 162994394
2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 162980824
2-[2-[(13R,14S)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 162902347
(3R,5R,6R,7S,32R)-6,30,32-trihydroxy-32-(hydroxymethyl)-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-23-methyl-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
CID 162961477
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]butan-1-one
CID 162829897
2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-4-(methylaminomethyl)-3H-isoindol-1-one
CID 163064889
(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
CID 162885975
2-[2-oxo-2-[(1R,8R,12R,20E,22R,25R,26S,27S,28R)-5,26,27,28-tetrahydroxy-28-(hydroxymethyl)-22-(4H-indol-4-ylium-3-yl)-18-methoxy-2,23,29-trioxahexacyclo[23.3.1.03,19.04,16.07,15.08,12]nonacosa-3,5,7(15),13,16,18,20-heptaen-6-yl]ethyl]-3H-isoindol-1-one
CID 162797334
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 156582430
5-hydroxy-7-methyl-6-(3-phenylpropanoyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162839827
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
CID 163096633

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 163079689) is 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one is COc1cc(OC2OC(COCC3=C4[CH+]C=CC=C4N=C3)C(O)C(O)C2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C)cc2c1.
What is the InChIKey of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is LHFPVJAZLQQAII-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H34N2O10/c1-19-11-21-12-23(46-2)13-28(31(21)33(42)30(19)27(40)16-39-15-20-7-3-4-9-25(20)36(39)45)48-37-35(44)34(43)32(41)29(49-37)18-47-17-22-14-38-26-10-6-5-8-24(22)26/h3-14,29,32,34-35,37,41,43-44H,15-18H2,1-2H3/p+1.
What are the key properties of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?
2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 667.69 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(4H-indol-4-ylium-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 163079689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).