SCS-C005591
clarhamnoside
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Neutral glycosphingolipids
Glycoside
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Agelas clathrodes
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas clathrodes
Guangdong coast
DOI:
10.1021/jo034865h
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
1343.7 Da
Threshold ≤ 500
ALogP
2.93
Threshold ≤ 5
H-Bond Donors
16
Threshold ≤ 5
H-Bond Acceptors
24
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C67H126N2O24
Molecular Weight:
1343.7350 Da
SMILES:
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCC
InChIKey:
MXDSYQQHKWKJMR-TVTBTHRLSA-N
InChI:
InChI=1S/C67H126N2O24/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-46(74)63(85)69-44(52(76)45(73)36-34-32-30-28-26-16-14-12-10-8-6-2)40-86-67-62(58(82)53(77)47(38-70)90-67)93-66-60(84)57(81)54(78)49(91-66)41-87-64-50(68-43(4)72)61(55(79)48(39-71)89-64)92-65-59(83)56(80)51(75)42(3)88-65/h42,44-62,64-67,70-71,73-84H,5-41H2,1-4H3,(H,68,72)(H,69,85)/t42-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59+,60+,61+,62+,64+,65-,66+,67-/m0/s1
Calculated Properties
ALogP:
2.928 lipophilicity
TPSA:
415.26 Ų polar surface area
H-Bond Donors:
16
H-Bond Acceptors:
24
Rotatable Bonds:
50
Ring Count:
4
(0 aromatic)
Chiral Centers:
24
Fsp³:
0.9701 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005591
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Neutral glycosphingolipids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.