Package name: (2R,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate

Package ID: 1213
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:45
Modified at	2016-09-03 23:06:45
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	DL7-ion-1.itp	41f51f119d8ca6a520406605389bc43593e36bcd
Structure	DL7-ion-1.pdb	75a1704a37c9507eafa31e75f210efbd07ce9e7b

Compound details
Ligand code	DL7
Molecule identifier	F1757D5ED8392D9B
Displayed name	(2R,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate
Canonical IUPAC name	(2R,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoate
Formula	C27H41O3
Molecular weight	413.62
Charge	-1
Number of atoms	71
SMILES	[C@@H](C(=O)[O-])(C)CCC[C@@H](C)[C@H]3CC[C@H]4C2=CC[C@H]1CC(=O)CC[C@]1(C)[C@H]2CC[C@]34C
PubChem CID	70698361
CAS RN	—
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)