LOTUS: Natural Products Online

Q104251539

[object Object]

Name	(5s)-3-[(2r,13r)-2,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-5-methyl-5h-furan-2-one
Wikidata	Q104251539
Mol. formula	C35H62O7
CAS registry number	-
Mol. weight	594.8639

Representations

Temporary LOTUS id	LTS0003273
Name	(5s)-3-[(2r,13r)-2,13-dihydroxy-13-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-5-methyl-5h-furan-2-one
Canonical SMILES	CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCC(=O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
2D SMILES	CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCC(=O)CCCCCC(O)CC2=CC(C)OC2=O)O1
IUPAC name	(5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-5-methyl-2,5-dihydrofuran-2-one
InChI	InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1
InChIKey	WVAPCAKZINGVII-DOXWYWRGSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CC=C(C1)CCCCCCCCCCCCCC2OCCC2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona montana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona glabra

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona reticulata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona densicoma

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona muricata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona glabra

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona muricata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona densicoma

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Annona	Annona densicoma

Chemical ontology

Pathway	Superclass	Class
Polyketides	Linear polyketides	Acetogenins

Molecular Properties

Total atom number	104
Heavy atom number	42
Bond count	43
Number of carbons	35
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1
Alogp	8
Alogp2	64.02
Apol	108.5552
Bpol	73.5268
EccentricConnectivityIndexDescriptor	2061
FmfDescriptor	0.5476
Fsp3	0.8857
FragmentComplexityDescriptor	9303.07
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	3
WienerPathNumber	9813
Xlogp	8.042
ZagrebIndex	192
TopoPSA	113.29