SCS-C003872
2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-N-[1-[[2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)acetyl]amino]ethyl]acetamide
Pathway: Alkaloids
Chemical Structure
![Structure of 2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-N-[1-[[2-(3,5-dibromo-4-ethoxy-1-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)acetyl]amino]ethyl]acetamide](/scsmarinenp/static/images/structures/SCS-C003872.png)
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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
Aplysina sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Aplysinidae
Genus
Aplysina
Species
NA
Ladd Reef
DOI:
10.1007/s10600-013-0508
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
796.1 Da
Threshold ≤ 500
ALogP
3.71
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H32Br4N2O8
Molecular Weight:
796.1400 Da
SMILES:
CCO[C@]1(OC)C(Br)=C[C@@](O)(CC(=O)NC(C)NC(=O)C[C@]2(O)C=C(Br)[C@@](OC)(OCC)C(Br)=C2)C=C1Br
InChIKey:
RCSBDBKJOVUCDO-SWIJEOLNSA-N
InChI:
InChI=1S/C24H32Br4N2O8/c1-6-37-23(35-4)15(25)8-21(33,9-16(23)26)12-19(31)29-14(3)30-20(32)13-22(34)10-17(27)24(36-5,38-7-2)18(28)11-22/h8-11,14,33-34H,6-7,12-13H2,1-5H3,(H,29,31)(H,30,32)/t21-,22-,23+,24+
Calculated Properties
ALogP:
3.708 lipophilicity
TPSA:
135.58 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
12
Ring Count:
2
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5833 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003872
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.