Spirosta-5,25(27)-dien-1,3-diol
Basic information
- CAS
17676-33-4- Standard SMILES
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C- InChIKey
ALTRINCJVPIQNK-UHFFFAOYSA-N- Molecular formula
- C27H40O4
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.29265975
Overview
See also: Neoruscogenin (annotation moved to).
Names & identifiers
- Preferred name
- Spirosta-5,25(27)-dien-1,3-diol
- IUPAC
- 7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
- English name
- NEORUSCOGENIN
- Molecular formula
- C27H40O4
- Molecular weight
- 428.61
Names & synonyms
spirosta-5,25(27)-dien-1,3-diolNeoruscogenin [M+H]+DTXSID60938850s2654AKOS037514750NS00013885NEORUSCOGENINEinecs 241-660-1Neoruscogenin-RMNeoruscogenin (Standard)spirost-5,25(27)-dien-1β,3β-diolSPIROSTA-5,25(27)-DIENE-1B,3B-DIOL
Show more names
Spirosta-5,25(27)-diene-1β,3β-diolspirosta-5,25(27)-diene-1beta,3beta-diolSpirosta-5,25(27)-diene-1,3-diol,(1b,3b)-Spirosta-5,25(27)-diene-1,3-diol, (1β,3β)-
Database identifiers
- CAS
17676-33-4- PubChem CID
- 86605
- DTXSID
DTXSID60938850
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 820
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 196 · 196~198℃
- Density
- 1.19 · 1.19±0.1 g/cm3 (20 ºC 760 Torr)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- 30 mg/ml · ≤30mg/ml in ethanol;30mg/ml in DMSO;30mg/ml in dimethyl formamide
- form
- crystalline solid
- Boiling point
- 566.6 · 566.6±50.0 °C(Predicted)
- pka
- 14.55 · 14.55±0.70(Predicted)
- color
- White to off-white
- Major Application
- food and beverages
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- InChI
- 1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 29329990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesNeoruscogenin is a natural sapogenin isolated from Butcher’s broom (R. rhizoma), which is traditionally used against chronic venous disorders.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…