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58261-88-4 molecular structure
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(1S,2R,7R,8S,11R,14R,15R)-8-chloro-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate

ChemBase ID: 158991
Molecular Formular: C30H47ClO3
Molecular Mass: 491.14538
Monoisotopic Mass: 490.32137304
SMILES and InChIs

SMILES:
C1C(C[C@]2([C@](C1)([C@@H]1C(=C[C@@H]2Cl)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C)O)OC(=O)C
Canonical SMILES:
CC(=O)OC1CC[C@]2([C@@](C1)(O)[C@@H](Cl)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
InChI:
InChI=1S/C30H47ClO3/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27(31)30(33)17-22(34-21(5)32)12-15-29(30,7)26(23)13-14-28(24,25)6/h8-9,16,18-20,22,24-27,33H,10-15,17H2,1-7H3/b9-8+/t19-,20+,22?,24+,25-,26-,27-,28+,29+,30-/m0/s1
InChIKey:
JIXRSUPPSOBQSS-GGWYZLCOSA-N

Cite this record

CBID:158991 http://www.chembase.cn/molecule-158991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,7R,8S,11R,14R,15R)-8-chloro-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate
IUPAC Traditional name
(1S,2R,7R,8S,11R,14R,15R)-8-chloro-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate
Synonyms
(3β,5α,6α,22E)-6-Chloro-ergosta-7,22-diene-3,5-diol 3-Acetate
3β-Acetoxy-6α-chloroergosta-7,22-dien-5α-ol
CAS Number
58261-88-4
PubChem SID
162253126
PubChem CID
46779914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A164660 external link Add to cart
PubChem 46779914 external link
Data Source Data ID Price
TRC
A164660 external link Add to cart Please log in.
Data Source Data ID
PubChem 46779914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.331895  H Acceptors
H Donor LogD (pH = 5.5) 6.682614 
LogD (pH = 7.4) 6.6826134  Log P 6.682614 
Molar Refractivity 141.1762 cm3 Polarizability 55.7859 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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