Home > Compound List > Compound details
66513-28-8 molecular structure
click picture or here to close

(2R)-2-[(2R,5S,6R)-6-{6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}-5-methyloxan-2-yl]propanoic acid

ChemBase ID: 155521
Molecular Formular: C31H43NO4
Molecular Mass: 493.67742
Monoisotopic Mass: 493.31920886
SMILES and InChIs

SMILES:
CC[C@H]1CC[C@@H]2[C@@H]1C=C[C@H]([C@H]2C(=O)c1ccc[nH]1)/C=C\C=C(/CC)\[C@H]1[C@H](CC[C@@H](O1)[C@@H](C)C(=O)O)C
Canonical SMILES:
CC/C(=C\C=C/[C@@H]1C=C[C@H]2[C@H]([C@@H]1C(=O)c1[nH]ccc1)CC[C@@H]2CC)/[C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)C
InChI:
InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/t19-,20+,21-,23+,24+,25+,27+,28+,30+/m0/s1
InChIKey:
BAIPOTOKPGDCHA-ZAKCOQKTSA-N

Cite this record

CBID:155521 http://www.chembase.cn/molecule-155521.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(2R,5S,6R)-6-{6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}-5-methyloxan-2-yl]propanoic acid
IUPAC Traditional name
(2R)-2-[(2R,5S,6R)-6-{6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl}-5-methyloxan-2-yl]propanoic acid
Synonyms
X-14547A
Indanomycin from Streptomyces antibioticus
CAS Number
66513-28-8
PubChem SID
162249659
PubChem CID
71312149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I1765 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7002826  H Acceptors
H Donor LogD (pH = 5.5) 5.690579 
LogD (pH = 7.4) 3.9127753  Log P 6.553419 
Molar Refractivity 146.3687 cm3 Polarizability 56.11008 Å3
Polar Surface Area 79.39 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
UP6100000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~98% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C31H43NO4 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