Basic information
- CAS
19057-61-5- Standard SMILES
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
DLUTTXMPJCVUFR-UHFFFAOYSA-N- Molecular formula
- C51H84O22
- Average molar mass
- 1,049.2 g/mol
- Monoisotopic mass
- 1,048.5454243
Names & identifiers
- Preferred name
- Spirostan-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]-[hexopyranosyl-(1->6)]hexopyranoside
- IUPAC
- 2-[4-hydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Names & synonyms
DTXSID30940622NSC106552spirostan-3-yl 6-deoxyhexopyranosyl-(1->4)-[hexopyranosyl-(1->2)]-[hexopyranosyl-(1->6)]hexopyranoside.beta.-D-Glucopyranoside,5.beta.,25S)-spirostan-3-yl O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.4)-O-[.beta.-D-glucopyranosyl-(1.fwdarw.2)]-O-[.beta.-D-glucopyranosyl-(1.fwdarw.6)]-
Database identifiers
- CAS
19057-61-5- PubChem CID
- 267359
- DTXSID
DTXSID30940622
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 335 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 11
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 1,870
Experimental & physicochemical properties
Melting Point220 - 223 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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