Structure Database (LMSD)
Common Name
Officinoterpenoside A1
Systematic Name
Synonyms
3D model of Officinoterpenoside A1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
String Representations
InChiKey (Click to copy)
NCVFPCPIHCRRII-VFTRKHKPSA-N
InChi (Click to copy)
InChI=1S/C32H48O15/c1-12(35)7-13-8-14-15(36)9-18-31(2,3)19(37)5-6-32(18,4)20(14)23(40)27(13)46-30-28(25(42)22(39)17(11-34)45-30)47-29-26(43)24(41)21(38)16(10-33)44-29/h8,12,16-19,21-22,24-26,28-30,33-35,37-43H,5-7,9-11H2,1-4H3/t12?,16-,17-,18+,19+,21-,22-,24+,25+,26-,28-,29+,30+,32+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@@](C)(C)[C@]2([H])CC(=O)C3=CC(CC(C)O)=C(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C3[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
1
Rotatable Bonds
8
Van der Waals Molecular Volume
610.75
Topological Polar Surface Area
260.43
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
15
logP
1.97
Molar Refractivity
166.46
Admin
Created at
15th Oct 2020
Updated at
15th Oct 2020