Digipurpurin
Basic information
- CAS
11024-23-0- Standard SMILES
CC(=O)C1CC[C@@]2(O)C3CC=C4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)C3C[C@H](O)[C@]12C- InChIKey
SFEHRMOYOAKJPO-TVHYSOCZSA-N- Molecular formula
- C39H62O13
- Average molar mass
- 738.9 g/mol
- Monoisotopic mass
- 738.41904203
Names & identifiers
- Preferred name
- Digipurpurin
- IUPAC
- 1-[(3S,10R,12S,13S,14R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Names & synonyms
Digipurpurin11024-23-0RefChem:1083555DTXSID90911550(8xi,9xi,17xi)-12alpha,14-Dihydroxy-20-oxopregn-5-en-3beta-yl 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranoside12,14-Dihydroxy-20-oxopregn-5-en-3-yl 2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranoside
Database identifiers
- CAS
11024-23-0- PubChem CID
- 72201059
- DTXSID
DTXSID90911550
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,340
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Compound notes
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