Package name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate

Package ID: 509
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:11
Modified at	2016-09-03 23:05:11
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	2OB.itp	ce02b2e7824cb88e44546eb684315c899cb6efd8
Structure	2OB.pdb	1bdd2fa4a8a78d3832543a2111388e1c55172d2c

Compound details
Ligand code	2OB
Molecule identifier	9773EB2CB013CC69
Displayed name	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
Canonical IUPAC name	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
Formula	C45H78O2
Molecular weight	651.11
Charge	0
Number of atoms	125
SMILES	C(=O)(O[C@H]4CC[C@]1(C(=CC[C@@H]2[C@@H]1CC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C)C4)C)CCCCCCC\C=C/CCCCCCCC
PubChem CID	5283632
CAS RN	303-43-5
Other names	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate • [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate • (Z)-octadec-9-enoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester • 303-43-5 • 18:1 Cholesteryl ester • LMST01020003 • cholest-5-en-3b-yl (9Z-octadecenoate) • Cholest-5-en-3-beta-yl oleate • Cholesteryl cis-9-octadecenoate • C14641 • 3beta-Hydroxy-5-cholestene 3-oleate • 5-Cholesten-3b-ol 3-oleate • 9-octadecenoic acid, (3beta)-cholest-5-en-3-yl ester, (9Z)- • Cholest-5-en-3-ol (3beta)-, (9Z)-9-octadecenoate (9CI) • Cholest-5-en-3-ol (3beta)-, 9-octadecenoate, (Z)- • Cholest-5-en-3-ol (3beta)-, 9-octadecenoate-9,10-t2, (Z)- (9CI) • Cholesterol 3beta-oleate • Cholesterol, oleate (6CI,8CI) • Cholesteryl [9,10-3H]oleate • Cholesteryl oleate-9,10-3H • Cholesteryl oleate-9,10-t2 • Cholesteryl oleic ester • 2OB • Oleic acid, cholesteryl ester (6CI) • (3beta)-cholest-5-en-3-ol, (Z)-9-octadecenoate • (3beta)-cholest-5-en-3-yl (9Z)-octadec-9-enoate • CHEBI:46898 • cholest-5-en-3-yl (9Z)-9-octadecenoate • Oleic acid cholesteryl ester • Cholesteryl oleate • 5-Cholesten-3beta-ol 3-oleate • C9253_SIGMA

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)