(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide

C29H33NO11 — CID 150669105

IUPAC(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)NC5CCC5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C29H33NO11/c1-36-16-9-8-13(10-18(16)37-2)17-11-15(31)21-20(40-17)12-19(38-3)22(26(21)39-4)27-24(33)23(32)25(34)28(41-27)29(35)30-14-6-5-7-14/h8-12,14,23-25,27-28,32-34H,5-7H2,1-4H3,(H,30,35)/t23-,24-,25+,27+,28+/m1/s1
InChIKeyJFMVVUWQKXCPJQ-XWODRAHCSA-N
MW571.58 g/mol
LogP1.69
Rot. Bonds8

About (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide

(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 150669105) has the molecular formula C29H33NO11 and a molecular weight of 571.58 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
PubChem CID150669105
Molecular FormulaC29H33NO11
Molecular Weight571.58 g/mol
Exact Mass571.21
IUPAC Name(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)NC5CCC5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C29H33NO11/c1-36-16-9-8-13(10-18(16)37-2)17-11-15(31)21-20(40-17)12-19(38-3)22(26(21)39-4)27-24(33)23(32)25(34)28(41-27)29(35)30-14-6-5-7-14/h8-12,14,23-25,27-28,32-34H,5-7H2,1-4H3,(H,30,35)/t23-,24-,25+,27+,28+/m1/s1
InChIKeyJFMVVUWQKXCPJQ-XWODRAHCSA-N
XLogP1.69
TPSA166.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide with MolForge

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Related Compounds

N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 155225767
(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide
CID 155210428
6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide
CID 155224941
6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 635518
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 10366269
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162899898
2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162997168
2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163033217
5-hydroxy-2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74977806

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide (CID 150669105) is (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide is COc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)NC5CCC5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC.
What is the InChIKey of (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
The InChIKey is JFMVVUWQKXCPJQ-XWODRAHCSA-N. The full InChI is InChI=1S/C29H33NO11/c1-36-16-9-8-13(10-18(16)37-2)17-11-15(31)21-20(40-17)12-19(38-3)22(26(21)39-4)27-24(33)23(32)25(34)28(41-27)29(35)30-14-6-5-7-14/h8-12,14,23-25,27-28,32-34H,5-7H2,1-4H3,(H,30,35)/t23-,24-,25+,27+,28+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide?
(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 150669105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).