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835876-32-9 molecular structure
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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]propanamido}-2,4-dihydroxybenzoic acid

ChemBase ID: 129017
Molecular Formular: C24H27NO7
Molecular Mass: 441.47368
Monoisotopic Mass: 441.17875221
SMILES and InChIs

SMILES:
O=C(O)c1c(O)c(c(O)cc1)NC(=O)CC[C@@]1(C(=O)C=C[C@@]23C[C@@]4(O[C@H](C[C@@H]4C2)[C@@H]13)C)C
Canonical SMILES:
O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@]23[C@H]1[C@H]1C[C@H](C2)[C@@](O1)(C3)C
InChI:
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
InChIKey:
CSOMAHTTWTVBFL-OFBLZTNGSA-N

Cite this record

CBID:129017 http://www.chembase.cn/molecule-129017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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]propanamido}-2,4-dihydroxybenzoic acid
IUPAC Traditional name
platensimycin
Synonyms
Platensimycin
CAS Number
835876-32-9
PubChem SID
162223319
PubChem CID
6857724
CHEMBL
560671
Chemspider ID
5257055
DrugBank ID
DB08407
Wikipedia Title
Platensimycin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9567833  H Acceptors
H Donor LogD (pH = 5.5) 0.7343239 
LogD (pH = 7.4) -0.25080007  Log P 3.2362087 
Molar Refractivity 116.8105 cm3 Polarizability 44.07457 Å3
Polar Surface Area 133.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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