Basic information
- CAS
511-98-8- Standard SMILES
C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
XYNPYHXGMWJBLV-MFRNJXNGSA-N- Molecular formula
- C27H45NO2
- Average molar mass
- 415.7 g/mol
- Monoisotopic mass
- 415.34502968
Overview
Soladulcidine is a steroid, an azaspiro compound and an oxaspiro compound.
Names & identifiers
- Preferred name
- Soladulcidine
- IUPAC
- (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
- English name
- QUININE
- Molecular formula
- C27H45NO2
- Molecular weight
- 415.65
Names & synonyms
SOLADULCIDINE511-98-8Soladulcidine tetraosideMegacarpidineMegacarpidinSoladulcidin(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-olNSC82181Megacarpidin tetrosideDihydrosolasodine tetrosideSCHEMBL1746832CHEMBL1976775
Show more names
Dihydrosolasodine(22R,25R)-5α-Spirosolane-3β-olSpirosolan-3-ol, (3b,5a,22a,25R)-Spirosolan-3-ol, (3β,5α,22α,25R)-(2aS,2'R,4S,5'R,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-5',6a,8a,9-tetramethyloctadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol
5.alpha.-Solasodan-3.beta.-olCHEBI:169816DTXSID101383480LMST01150002NSC-82181AKOS030502015FS65471NCI60_041808
Database identifiers
- CAS
511-98-8- PubChem CID
- 255997
- DTXSID
DTXSID101383480- ChEMBL
CHEMBL1976775- ChEBI
CHEBI:169816- Nikkaji
- J13.995E
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 696
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Solanidines and alkaloid derivatives [ST0115]
Physicochemical properties
- Melting point
- 209 · 209- 211°C
- Boiling point
- 527.2 · 527.2±25.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Methanol (Slightly, Heated)
- form
- Solid
- pka
- 15.14 · 15.14±0.70(Predicted)
- color
- Pale Brown
Chemistry & industry
Applications
DescriptionThis alkaloid from Solanum dulcamara forms colourless plates when crystallized from MeOH. It is laevorotatory with [α]D - 50° (c 0.4, CHCI3). The alkaloid forms the O,N-diformyl derivative which exists as two rotational isomers, the trans with m.p. 222-4°C; [α]20D - 21.2° (CHCI3) and the cis isomer with m.p. 202-4°C; [α]20D - 69.6° (CHCI3).
UsesSoladulcidine is a steroidal glycoalkaloid extracted from tomato leaves and berries and can induce craniofacial malformations in hamsters.
Suppliers12 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
东晟凯瑞（上海）医药科技有限公司15800326364 18051538752 · [email protected]
四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
BOC Sciences[email protected]
成都格纯生物医药有限公司028-88203606 18881370802 · [email protected]
成都格纯生物医药有限公司18283602253 · [email protected]
成都普瑞法科技开发有限公司+86-28-82633860; +86-18080483897 · [email protected]
Additional notes
DefinitionChEBI: Soladulcidine is an azaspiro compound, a steroid and an oxaspiro compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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