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23246-96-0 molecular structure
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(1R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

ChemBase ID: 129279
Molecular Formular: C18H23NO6
Molecular Mass: 349.37832
Monoisotopic Mass: 349.15253746
SMILES and InChIs

SMILES:
[C@H]12C3=CCN1CC[C@H]2OC(=O)/C(=C\C)/CC(=C)[C@](C(=O)OC3)(O)CO
Canonical SMILES:
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
InChI:
InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/t14-,15-,18-/m1/s1
InChIKey:
SVCNNZDUGWLODJ-IIDMSEBBSA-N

Cite this record

CBID:129279 http://www.chembase.cn/molecule-129279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
IUPAC Traditional name
(1R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Synonyms
Riddelline
Riddelliine
Riddeline
Riddelliin
Riddelliine
CAS Number
23246-96-0
PubChem SID
162223573
PubChem CID
5281744
Chemspider ID
17215841
Wikipedia Title
Riddelliine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.107378  H Acceptors
H Donor LogD (pH = 5.5) -1.3128548 
LogD (pH = 7.4) 0.13843654  Log P 0.32726055 
Molar Refractivity 90.6508 cm3 Polarizability 35.3317 Å3
Polar Surface Area 96.3 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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