(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione

C20H27Cl3O3 — CID 99566455

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12CC[C@](O)(C(Cl)(Cl)Cl)C[C@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27Cl3O3/c1-17-7-8-19(26,20(21,22)23)10-11(17)9-14(24)16-12-3-4-15(25)18(12,2)6-5-13(16)17/h11-13,16,26H,3-10H2,1-2H3/t11-,12+,13+,16+,17+,18+,19-/m1/s1
InChIKeyPRKJWXBURFOVQU-YKVGSVILSA-N
MW421.79 g/mol
LogP4.88
Rot. Bonds

About (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione (PubChem CID 99566455) has the molecular formula C20H27Cl3O3 and a molecular weight of 421.79 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
PubChem CID99566455
Molecular FormulaC20H27Cl3O3
Molecular Weight421.79 g/mol
Exact Mass420.10
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@]12CC[C@](O)(C(Cl)(Cl)Cl)C[C@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27Cl3O3/c1-17-7-8-19(26,20(21,22)23)10-11(17)9-14(24)16-12-3-4-15(25)18(12,2)6-5-13(16)17/h11-13,16,26H,3-10H2,1-2H3/t11-,12+,13+,16+,17+,18+,19-/m1/s1
InChIKeyPRKJWXBURFOVQU-YKVGSVILSA-N
XLogP4.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione with MolForge

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Related Compounds

(3S,5R,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 124916514
(3S,8R,9S,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 123864114
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
[(3R,5R,8S,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163029825
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 124916819
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 174290742
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
(2R,3S,5R,8S,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 124916672
(2S,3S,5R,8R,9R,10S,13S,14S)-3-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868672

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione (CID 99566455) is (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione is C[C@]12CC[C@](O)(C(Cl)(Cl)Cl)C[C@H]1CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is PRKJWXBURFOVQU-YKVGSVILSA-N. The full InChI is InChI=1S/C20H27Cl3O3/c1-17-7-8-19(26,20(21,22)23)10-11(17)9-14(24)16-12-3-4-15(25)18(12,2)6-5-13(16)17/h11-13,16,26H,3-10H2,1-2H3/t11-,12+,13+,16+,17+,18+,19-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 421.79 g/mol, XLogP of 4.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trichloromethyl)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 99566455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).