Structure Database (LMSD)
Common Name
3beta,15alpha,16alpha,24alpha-tetrahydroxy25,26,27-trinor-16,24-cyclo-cycloart-7-en-23-one-3-O-beta-D-xylopyranoside
Systematic Name
3β,15α,16α,24α-tetrahydroxy25,26,27-trinor-16,24-cyclo-9β,19-cyclo-lanost-7-en-23-one-3-O-β-D-xylopyranoside
Synonyms
3D model of 3beta,15alpha,16alpha,24alpha-tetrahydroxy25,26,27-trinor-16,24-cyclo-cycloart-7-en-23-one-3-O-beta-D-xylopyranoside
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
References
String Representations
InChiKey (Click to copy)
PHPRMYZBBHLQAM-SXCZTZLJSA-N
InChi (Click to copy)
InChI=1S/C32H48O9/c1-15-12-16(33)24(37)32(39)23(15)28(4)10-11-31-14-30(31)9-8-20(41-25-22(36)21(35)17(34)13-40-25)27(2,3)18(30)6-7-19(31)29(28,5)26(32)38/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18+,20+,21+,22-,23-,24+,25+,26-,28-,29-,30-,31+,32-/m1/s1
SMILES (Click to copy)
C1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C(C)(C)[C@]2([H])CC=C3[C@]4(C)[C@@H](O)[C@]5(O)[C@@H](O)C(=O)C[C@@H](C)[C@]5([H])[C@@]4(C)CC[C@@]43C[C@]124
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
7
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
549.47
Topological Polar Surface Area
158.98
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
4.03
Molar Refractivity
150.60
Admin
Created at
11th Sep 2020
Updated at
28th Jan 2021