Package name: (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Package ID: 1048
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:23
Modified at	2016-09-03 23:06:23
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	CHC-ion-1.itp	1add5c1dd6073602fdbb78e771fc7e98538ffe0f
Structure	CHC-ion-1.pdb	d58f5e9cd9e78e7ffd764a2fd9fb6d80088e8d6c

Compound details
Ligand code	CHC
Molecule identifier	EE25BD62F4BE206A
Displayed name	(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical IUPAC name	(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Formula	C26H43O4
Molecular weight	419.62
Charge	-1
Number of atoms	73
SMILES	C(C(=O)[O-])C[C@@H](C)[C@H]3CC[C@H]4[C@@H]2[C@H](O)[C@H](CC)[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]2CC[C@]34C
PubChem CID	447715
CAS RN	459789-99-2
Other names

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)