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1207181-35-8 molecular structure
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(1R,4R,7S,11S,12S)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13(18),14,16-triene-15,17-dicarbaldehyde

ChemBase ID: 304710
Molecular Formular: C30H34O5
Molecular Mass: 474.58796
Monoisotopic Mass: 474.24062419
SMILES and InChIs

SMILES:
[C@@H]12[C@](Oc3c([C@@H]1c1ccccc1)c(c(c(c3C=O)O)C=O)O)(CC[C@@H]1[C@@H](C(=C)CC2)CC1(C)C)C
Canonical SMILES:
O=Cc1c2O[C@]3(C)CC[C@@H]4[C@@H](C(=C)CC[C@H]3[C@H](c2c(c(c1O)C=O)O)c1ccccc1)CC4(C)C
InChI:
InChI=1S/C30H34O5/c1-17-10-11-23-24(18-8-6-5-7-9-18)25-27(34)20(15-31)26(33)21(16-32)28(25)35-30(23,4)13-12-22-19(17)14-29(22,2)3/h5-9,15-16,19,22-24,33-34H,1,10-14H2,2-4H3/t19-,22-,23+,24-,30-/m1/s1
InChIKey:
NSFVENNIBGTQJE-LSRGYDJBSA-N

Cite this record

CBID:304710 http://www.chembase.cn/molecule-304710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R,7S,11S,12S)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13(18),14,16-triene-15,17-dicarbaldehyde
IUPAC Traditional name
(1R,4R,7S,11S,12S)-14,16-dihydroxy-1,5,5-trimethyl-8-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.04,7.013,18]nonadeca-13(18),14,16-triene-15,17-dicarbaldehyde
Synonyms
Psidial A
CAS Number
1207181-35-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00966
Data Source Data ID Price
BioBioPha
BBP00966 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7232018  H Acceptors
H Donor LogD (pH = 5.5) 7.9996276 
LogD (pH = 7.4) 7.2341337  Log P 8.024676 
Molar Refractivity 137.5044 cm3 Polarizability 52.55893 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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