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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione

C34H37NO10 — CID 162791932

IUPAC1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione
SMILESCOc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c(C)cc2c1
InChIInChI=1S/C34H37NO10/c1-18-14-20-15-21(43-2)16-26(44-34-33(42)32(41)30(39)27(17-36)45-34)29(20)31(40)28(18)25(38)11-10-24(37)22-12-13-35-23(22)9-8-19-6-4-3-5-7-19/h3-7,12-16,27,30,32-36,39-42H,8-11,17H2,1-2H3/t27-,30-,32+,33-,34+/m1/s1
InChIKeyMVSBBICYKUJMFA-ZZHBGPORSA-N
MW619.67 g/mol
LogP3.00
Rot. Bonds12

About 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione

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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione (PubChem CID 162791932) has the molecular formula C34H37NO10 and a molecular weight of 619.67 g/mol. Its IUPAC name is 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione
PubChem CID162791932
Molecular FormulaC34H37NO10
Molecular Weight619.67 g/mol
Exact Mass619.24
IUPAC Name1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione
SMILESCOc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c(C)cc2c1
InChIInChI=1S/C34H37NO10/c1-18-14-20-15-21(43-2)16-26(44-34-33(42)32(41)30(39)27(17-36)45-34)29(20)31(40)28(18)25(38)11-10-24(37)22-12-13-35-23(22)9-8-19-6-4-3-5-7-19/h3-7,12-16,27,30,32-36,39-42H,8-11,17H2,1-2H3/t27-,30-,32+,33-,34+/m1/s1
InChIKeyMVSBBICYKUJMFA-ZZHBGPORSA-N
XLogP3.00
TPSA178.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione with MolForge

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Related Compounds

[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
CID 66552306
[(3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 76321812
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 101938909
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 1H-pyrrole-2-carboxylate
CID 139494520
Npc285354
CID 42607811
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 74819338
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2-{(2S,4S)-4-[(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}-2-oxoethyl nicotinate
CID 176468350
6-[[2-[4-[3-[3,4-dihydroxy-4-(1H-indole-3-carbonyloxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131838617
[2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid
CID 131838618
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CID 21362313

Frequently Asked Questions

What is the IUPAC name of 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?
The IUPAC name of 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione (CID 162791932) is 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione.
What is the SMILES notation for 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?
The canonical SMILES for 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione is COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c(C)cc2c1.
What is the InChIKey of 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?
The InChIKey is MVSBBICYKUJMFA-ZZHBGPORSA-N. The full InChI is InChI=1S/C34H37NO10/c1-18-14-20-15-21(43-2)16-26(44-34-33(42)32(41)30(39)27(17-36)45-34)29(20)31(40)28(18)25(38)11-10-24(37)22-12-13-35-23(22)9-8-19-6-4-3-5-7-19/h3-7,12-16,27,30,32-36,39-42H,8-11,17H2,1-2H3/t27-,30-,32+,33-,34+/m1/s1.
What are the key properties of 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?
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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione has a molecular weight of 619.67 g/mol, XLogP of 3.00, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione is sourced from PubChem (CID 162791932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).