Home > Compound List > Compound details
164256580 molecular structure
click picture or here to close

sodium (2R)-2-{[(2S,4aR,6S,6bS,12aS,14bR)-10-hydroxy-2,4a,6,6b,9,9,12a,14b-octamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-3-phenylpropanoate

ChemBase ID: 200670
Molecular Formular: C40H56NNaO5
Molecular Mass: 653.86611
Monoisotopic Mass: 653.40561818
SMILES and InChIs

SMILES:
C12=CC(=O)C3[C@](C2[C@H](C[C@@]2([C@]1(C[C@@](C(=O)N[C@@H](C(=O)[O-])Cc1ccccc1)(CC2)C)C)C)C)(CCC1[C@@]3(CCC(C1(C)C)O)C)C.[Na+]
Canonical SMILES:
C[C@@]12CC[C@](C[C@@]2(C)C2=CC(=O)C3[C@@](C2[C@H](C1)C)(C)CCC1[C@]3(C)CCC(C1(C)C)O)(C)C(=O)N[C@@H](C(=O)[O-])Cc1ccccc1.[Na+]
InChI:
InChI=1S/C40H57NO5.Na/c1-24-22-37(5)19-18-36(4,34(46)41-27(33(44)45)20-25-12-10-9-11-13-25)23-40(37,8)26-21-28(42)32-38(6)17-15-30(43)35(2,3)29(38)14-16-39(32,7)31(24)26;/h9-13,21,24,27,29-32,43H,14-20,22-23H2,1-8H3,(H,41,46)(H,44,45);/q;+1/p-1/t24-,27+,29?,30?,31?,32?,36-,37+,38-,39-,40-;/m0./s1
InChIKey:
BBKKIKYCZOIFPQ-LLRNNHKZSA-M

Cite this record

CBID:200670 http://www.chembase.cn/molecule-200670.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R)-2-{[(2S,4aR,6S,6bS,12aS,14bR)-10-hydroxy-2,4a,6,6b,9,9,12a,14b-octamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-3-phenylpropanoate
IUPAC Traditional name
sodium (2R)-2-{[(2S,4aR,6S,6bS,12aS,14bR)-10-hydroxy-2,4a,6,6b,9,9,12a,14b-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,12b-dodecahydro-1H-picen-2-yl]formamido}-3-phenylpropanoate
PubChem SID
164256580
PubChem CID
23702121

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23702121 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1024446  H Acceptors
H Donor LogD (pH = 5.5) 6.026618 
LogD (pH = 7.4) 4.3406734  Log P 7.4381547 
Molar Refractivity 191.5706 cm3 Polarizability 71.35925 Å3
Polar Surface Area 106.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
Na+ expand Show data source
Description
Diastereomers expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle