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

C19H28O4 — CID 125028084

IUPAC(5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@@]3(O)[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1C[C@H](O)C2
InChIInChI=1S/C19H28O4/c1-17-9-13(21)8-15(17)14-4-3-11-7-12(20)5-6-18(11,2)19(14,23)16(22)10-17/h11,13-15,21,23H,3-10H2,1-2H3/t11-,13-,14+,15+,17-,18-,19-/m0/s1
InChIKeyNDNYWDRLRPSNOT-JENYNMIDSA-N
MW320.43 g/mol
LogP2.25
Rot. Bonds

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

(5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 125028084) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID125028084
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CC(=O)[C@@]3(O)[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1C[C@H](O)C2
InChIInChI=1S/C19H28O4/c1-17-9-13(21)8-15(17)14-4-3-11-7-12(20)5-6-18(11,2)19(14,23)16(22)10-17/h11,13-15,21,23H,3-10H2,1-2H3/t11-,13-,14+,15+,17-,18-,19-/m0/s1
InChIKeyNDNYWDRLRPSNOT-JENYNMIDSA-N
XLogP2.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5S,8S,9S,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574175
(5S,8R,9R,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125028185
(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 11872747
(5S,8S,9S,10S,11R,13S,14S,16S)-11,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162989901
(5R,8R,9R,10S,13R,14R,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 124924214
(5R,8R,9R,10S,13R,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 125028245
(1S,2S,7S,10S,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-5,14-dione
CID 11500437
(5S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70503247
(8S,9R,10S,13R,14S)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 57251518
(3R,5S,8R,9R,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125028164
6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 123620092
3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 4640333

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione (CID 125028084) is (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12CC(=O)[C@@]3(O)[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1C[C@H](O)C2.
What is the InChIKey of (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is NDNYWDRLRPSNOT-JENYNMIDSA-N. The full InChI is InChI=1S/C19H28O4/c1-17-9-13(21)8-15(17)14-4-3-11-7-12(20)5-6-18(11,2)19(14,23)16(22)10-17/h11,13-15,21,23H,3-10H2,1-2H3/t11-,13-,14+,15+,17-,18-,19-/m0/s1.
What are the key properties of (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
(5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 320.43 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9R,10S,13S,14R,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 125028084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).