4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

C29H33NO10 — CID 54691349

IUPAC4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1
InChIKeyZCIRPBAEIIAERP-ZJTSJXPUSA-N
MW555.58 g/mol
LogP2.87
Rot. Bonds6

About 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide (PubChem CID 54691349) has the molecular formula C29H33NO10 and a molecular weight of 555.58 g/mol. Its IUPAC name is 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
PubChem CID54691349
Molecular FormulaC29H33NO10
Molecular Weight555.58 g/mol
Exact Mass555.21
IUPAC Name4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1
InChIKeyZCIRPBAEIIAERP-ZJTSJXPUSA-N
XLogP2.87
TPSA178.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide (CID 54691349) is 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O.
What is the InChIKey of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is ZCIRPBAEIIAERP-ZJTSJXPUSA-N. The full InChI is InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1.
What are the key properties of 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide?
4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 555.58 g/mol, XLogP of 2.87, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 54691349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).