Basic information
- CAS
139367-82-1- Standard SMILES
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
SHAAFTGWRAJSSK-UHFFFAOYSA-N- Molecular formula
- C50H78O22
- Average molar mass
- 1,031.1 g/mol
- Monoisotopic mass
- 1,030.49847411
Overview
from Polygonatum orientale; structure given in first source
Names & identifiers
- Preferred name
- sceptrumgenin 3-O-lycotetraoside
- IUPAC
- 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- sceptrumgenin 3-O-lycotetraoside
- Molecular formula
- C50H78O22
- Molecular weight
- 1031.14112
Names & synonyms
Sceptrumgenin 3-O-lycotetraosideSC-3-LY139367-82-1RefChem:1817052-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolbeta-D-Galactopyranoside, (3beta)-spirosta-5,25(27)-dien-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-DTXSID80930457Spirosta-5,25(27)-dien-3-yl hexopyranosyl-(1->2)-[pentopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside
Database identifiers
- CAS
139367-82-1- PubChem CID
- 3083301
- DTXSID
DTXSID80930457
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 335 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 11
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,950
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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