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

Package ID: 1514
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:26
Modified at 2016-09-03 23:07:26

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

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

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:26 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HC9.itp d75feb7a082c05872405d9acf9b45f37a1d42f44
Structure HC9.pdb 9bfa83055d3f0c6ba8cb3d9b3679fd4a9b9dd5e2

Compound details
Ligand code HC9
Molecule identifier A45D47BD295E45A1
Displayed name (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical IUPAC name (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula C27H46O2
Molecular weight 402.66
Charge 0
Number of atoms 75
SMILES [C@H](O)([C@@H](C)[C@H]3CC[C@H]4[C@@H]2CC=C1[C@](C)(CC[C@H](O)C1)[C@H]2CC[C@]34C)CCC(C)C
PubChem CID 167685
CAS RN 17954-98-2
Other names (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol • (3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol • (3S,8S,9S,10R,13S,14S,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol • (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol • 17954-98-2 • C05502 • (3beta,22R)-Cholest-5-ene-3,22-diol • Cholest-5-ene-3,22-diol, (3beta,22R)- • 22(R)-Hydroxycholesterol • 22alpha-Hydroxycholesterol • 5-Cholestene-3beta,22(R)-diol • 5-Cholestene-3beta,22[R]-diol • H9384_SIGMA • 22R-hydroxycholesterol • LMST01010086 • cholest-5-en-3beta,22R-diol

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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