LOTUS: Natural Products Online

Q27896637

[object Object]

Name	Β-sitosteryl palmitate
Wikidata	Q27896637
Mol. formula	C45H80O2
CAS registry number	-
Mol. weight	653.1172

Representations

Temporary LOTUS id	LTS0114760
Name	Β-sitosteryl palmitate
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C)C1
2D SMILES	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1
IUPAC name	(1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl hexadecanoate
InChI	InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey	IWTJDVBNIUPPPB-FPNUYMRSSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Zanthoxylum	Zanthoxylum leprieurii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Arecaceae	Serenoa	Serenoa repens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Nyctaginaceae	Boerhavia	Boerhavia diffusa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Nymphaeaceae	Nymphaea	Nymphaea caerulea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Citrus	Citrus trifoliata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Saxifragaceae	Astilbe	Astilbe chinensis
Eukaryota	Viridiplantae	Streptophyta	Saxifragaceae	Astilbe	Astilbe rubra

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Saxifragaceae	Astilbe	Astilbe rubra
Eukaryota	Archaeplastida	Streptophyta	Saxifragaceae	Astilbe	Astilbe chinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper betle

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Crescentia	Crescentia alata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Vachellia	Vachellia pennatula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica archangelica

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Steroids	Stigmastane steroids

Molecular Properties

Total atom number	127
Heavy atom number	47
Bond count	50
Number of carbons	45
Minimal number of rings	4
Maximal number of rings	10

Molecular Descriptors

NP-likeness score	1
Alogp	15.06
Alogp2	226.82
Apol	134.1474
Bpol	90.3306
EccentricConnectivityIndexDescriptor	2314
FmfDescriptor	0.3617
Fsp3	0.9333
FragmentComplexityDescriptor	14738.02
PetitjeanNumber	0.4839
LipinskiRuleOf5Failures	3
WienerPathNumber	11380
Xlogp	19.985
ZagrebIndex	238
TopoPSA	26.3