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3463-92-1 molecular structure
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(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione

ChemBase ID: 126437
Molecular Formular: C28H50N2O4
Molecular Mass: 478.7076
Monoisotopic Mass: 478.37705809
SMILES and InChIs

SMILES:
O=C1O[C@H]2CC[C@H](N[C@H]2C)CCCCCCCC(=O)O[C@@H]2[C@@H](N[C@@H](CC2)CCCCCCC1)C
Canonical SMILES:
O=C1CCCCCCC[C@@H]2CC[C@@H]([C@@H](N2)C)OC(=O)CCCCCCC[C@@H]2CC[C@H](O1)[C@H](C)N2
InChI:
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1
InChIKey:
AMSCMASJCYVAIF-QCVMBYIASA-N

Cite this record

CBID:126437 http://www.chembase.cn/molecule-126437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
IUPAC Traditional name
carpaine
Synonyms
(+)-Carpaine
Carpaine
CAS Number
3463-92-1
PubChem SID
162220771
PubChem CID
442630
Chemspider ID
390994
Wikipedia Title
Carpaine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.47093576  LogD (pH = 7.4) 1.5740992 
Log P 5.8997955  Molar Refractivity 134.6754 cm3
Polarizability 54.69465 Å3 Polar Surface Area 76.66 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
121 °C expand Show data source

DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

PATENTS

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