Package name: (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Package ID: 1733
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:56
Modified at	2016-09-03 23:07:56
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	LAN.itp	73cf40e48d3fcb6b3da0bc2685d956b9e8abc2f6
Structure	LAN.pdb	14291944f071fa7ca24a8994991033dcae988323

Compound details
Ligand code	LAN
Molecule identifier	5E08D7DD7A63A9AD
Displayed name	(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical IUPAC name	(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula	C30H50O
Molecular weight	426.72
Charge	0
Number of atoms	81
SMILES	[C@H]4(O)CC[C@@]3(C2=C([C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC2)CC[C@H]3C4(C)C)C
PubChem CID	246983
CAS RN	79-63-0
Other names	(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol • (3S,5R,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol • 79-63-0 • L5768_SIGMA • LAN • ST5309405 • ZINC03870056 • Botalan base 138 • Cholesta-8,24-dien-3-ol, 4,4,14-trimethyl-, (3.beta.,5.alpha.)- • Lanosta-8,24-dien-3-ol, (3.beta.)- • Lanosta-8,24-dien-3.beta.-ol • Lanosta-8,24-dienol • Lanosterin • Lanster • NSC60677 • (3beta)-lanosta-8,24-dien-3-ol • (3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol • CHEBI:16521 • lanosta-8,24-dien-3beta-ol • 8,24-Lanostadien-3beta-ol • L1504_SIGMA • LMST01010017 • 3beta-Hydroxy-8,24-lanostadiene • LANOSTEROL • 4,4prime,14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol • C01724

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)