Calocinin
Basic information
- CAS
116965-72-1- Standard SMILES
CC(O)[C@H]1CC[C@]2(O)C3CC=C4CC(O[C@H]5C[C@@H](O)[C@H](O)[C@H](C)O5)CC[C@]4(C)C3CC[C@]12C- InChIKey
OONXNTUZEDPBLV-NBEUKELOSA-N- Molecular formula
- C27H44O6
- Average molar mass
- 464.6 g/mol
- Monoisotopic mass
- 464.31378912
Overview
Calocinin has been reported in Cryptolepis nigrescens with data available.
Names & identifiers
- Preferred name
- Calocinin
- IUPAC
- (2S,3S,4R,6R)-6-[[(10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
Names & synonyms
116965-72-1CalocininDTXSID7092222014,20-Dihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside(8xi,9xi)-14,20-Dihydroxy-14beta-pregn-5-en-3-yl 2,6-dideoxy-alpha-L-xylo-hexopyranosidebeta-L-lyxo-Hexopyranoside, (3beta,14beta)-14,20-dihydroxypregn-5-en-3-yl 2,6-dideoxy-
Database identifiers
- CAS
116965-72-1- PubChem CID
- 189455
- DTXSID
DTXSID70922220
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 99.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 785
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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