2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid

C26H30N2O8 — CID 170456046

IUPAC2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
SMILESC[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)NCC(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C26H30N2O8/c1-24(17(30)5-8-26-10-13-9-16(22(24)26)36-25(13,2)12-26)7-6-18(31)28-20-15(29)4-3-14(21(20)34)23(35)27-11-19(32)33/h3-5,8,13,16,22,29,34H,6-7,9-12H2,1-2H3,(H,27,35)(H,28,31)(H,32,33)/t13-,16+,22+,24-,25+,26+/m1/s1
InChIKeyWOQDEYFPRGEWHM-YIOZMOQQSA-N
MW498.53 g/mol
LogP2.35
Rot. Bonds7

About 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid

2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid (PubChem CID 170456046) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
PubChem CID170456046
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
SMILESC[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)NCC(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C26H30N2O8/c1-24(17(30)5-8-26-10-13-9-16(22(24)26)36-25(13,2)12-26)7-6-18(31)28-20-15(29)4-3-14(21(20)34)23(35)27-11-19(32)33/h3-5,8,13,16,22,29,34H,6-7,9-12H2,1-2H3,(H,27,35)(H,28,31)(H,32,33)/t13-,16+,22+,24-,25+,26+/m1/s1
InChIKeyWOQDEYFPRGEWHM-YIOZMOQQSA-N
XLogP2.35
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid (CID 170456046) is 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid is C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)NCC(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2.
What is the InChIKey of 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid?
The InChIKey is WOQDEYFPRGEWHM-YIOZMOQQSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-24(17(30)5-8-26-10-13-9-16(22(24)26)36-25(13,2)12-26)7-6-18(31)28-20-15(29)4-3-14(21(20)34)23(35)27-11-19(32)33/h3-5,8,13,16,22,29,34H,6-7,9-12H2,1-2H3,(H,27,35)(H,28,31)(H,32,33)/t13-,16+,22+,24-,25+,26+/m1/s1.
What are the key properties of 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid?
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid has a molecular weight of 498.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid is sourced from PubChem (CID 170456046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).