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164244223 molecular structure
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(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

ChemBase ID: 188313
Molecular Formular: C27H41NO2
Molecular Mass: 411.61994
Monoisotopic Mass: 411.31372956
SMILES and InChIs

SMILES:
C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(C1C2C3CC(C2)CC1CC3)C
Canonical SMILES:
CC(C1C2CCC3C1CC(C2)C3)NCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
InChI:
InChI=1S/C27H41NO2/c1-15-5-4-8-27(3)13-24-21(12-23(15)27)22(26(29)30-24)14-28-16(2)25-19-7-6-18-9-17(10-19)11-20(18)25/h16-25,28H,1,4-14H2,2-3H3/t16?,17?,18?,19?,20?,21-,22?,23?,24-,25?,27-/m1/s1
InChIKey:
FFBZDXFXMPXMPT-REMQZQDNSA-N

Cite this record

CBID:188313 http://www.chembase.cn/molecule-188313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
IUPAC Traditional name
(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]methyl}-octahydro-3H-naphtho[2,3-b]furan-2-one
PubChem SID
164244223
PubChem CID
16397045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16397045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7789849  LogD (pH = 7.4) 2.1732776 
Log P 5.012731  Molar Refractivity 119.3546 cm3
Polarizability 48.144142 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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