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83509-42-6 molecular structure
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(1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-one

ChemBase ID: 170006
Molecular Formular: C29H50O5
Molecular Mass: 478.7043
Monoisotopic Mass: 478.3658247
SMILES and InChIs

SMILES:
[C@@H]1([C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H]([C@H]([C@@H]([C@@H](C(C)C)CC)O)O)C)C)C)O)O
Canonical SMILES:
CC[C@@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C(C)C
InChI:
InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1
InChIKey:
WADMTJKRYLAHQV-JZSPVGNFSA-N

Cite this record

CBID:170006 http://www.chembase.cn/molecule-170006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-one
IUPAC Traditional name
(1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-8-one
Synonyms
(2α,3α,5α,22R,23R)-2,3,22,23-Tetrahydroxystigmastan-6-one
(24S)-24-Ethylbrassinone
Homocastasterone
28-Homo Castasterone
CAS Number
83509-42-6
PubChem SID
164225916
PubChem CID
134291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H590200 external link Add to cart
PubChem 134291 external link
Data Source Data ID Price
TRC
H590200 external link Add to cart Please log in.
Data Source Data ID
PubChem 134291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.451744  H Acceptors
H Donor LogD (pH = 5.5) 3.9461875 
LogD (pH = 7.4) 3.946187  Log P 3.9461875 
Molar Refractivity 133.8219 cm3 Polarizability 53.777267 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H590200 external link
Castasterone (C226500) analog. A new brassinosteroid derivative assayed against herpes simplex virus type 1 and 2 in cell cultures.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cassady, K., et al.: J. Antimicrob. Chemother., 39, 119 (1997)
  • • Ramirez, J., et al.: Steroids, 65, 329 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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