Basic information
- CAS
133453-54-0- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CCC5=C(CC[C@@]6(C(=O)O)CCC(C)(C)C[C@H]56)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
OFFCNBAVUQWPCF-FWZGKZKESA-N- Molecular formula
- C35H56O7
- Average molar mass
- 588.8 g/mol
- Monoisotopic mass
- 588.40260412
Names & identifiers
- Preferred name
- (4aS,6aR,6bR,8aR,10S,12aR,14bR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- IUPAC
- (4aS,6aR,6bR,8aR,10S,12aR,14bR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
- English name
- 27-Norolean-13-en-28-oic acid, 3-[(6-deoxy-β-D-glucopyranosyl)oxy]-, (3β)-
- Molecular formula
- C35H56O7
- Molecular weight
- 588.83
Names & synonyms
133453-54-0AC1LCSXMDTXSID50348388(4aS,6bR,8aR,10S,12aR,12bR,14bR)-10-[(6-Deoxy-beta-D-glucopyranosyl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydropicene-4a(2H)-carboxylic acid27-Norolean-13-en-28-oic acid, 3-[(6-deoxy-β-D-glucopyranosyl)oxy]-, (3β)-(4aS,6aR,6bR,8aR,10S,12aR,14bR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Database identifiers
- CAS
133453-54-0- PubChem CID
- 636799
- DTXSID
DTXSID50348388
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- Boiling point
- 690.4 · 690.4±55.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 4.72 · 4.72±0.70(Predicted)
Chemistry & industry
Suppliers4 total
济南中蓝化工有限公司15169176553; 15169176553 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
湖北实顺生物科技有限公司027-59223025 15107168801 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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