(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

C22H28O5 — CID 22875424

IUPAC(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC1=CC(=O)C=C2CCC3C(C(=O)C[C@@]4(C)C3CC[C@]4(O)C(=O)CO)[C@@]12C
InChIInChI=1S/C22H28O5/c1-12-8-14(24)9-13-4-5-15-16-6-7-22(27,18(26)11-23)20(16,2)10-17(25)19(15)21(12,13)3/h8-9,15-16,19,23,27H,4-7,10-11H2,1-3H3/t15?,16?,19?,20-,21-,22-/m0/s1
InChIKeyWQSZRXRRKFXHGR-GCJKBWQJSA-N
MW372.46 g/mol
LogP2.16
Rot. Bonds2

About (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 22875424) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID22875424
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC1=CC(=O)C=C2CCC3C(C(=O)C[C@@]4(C)C3CC[C@]4(O)C(=O)CO)[C@@]12C
InChIInChI=1S/C22H28O5/c1-12-8-14(24)9-13-4-5-15-16-6-7-22(27,18(26)11-23)20(16,2)10-17(25)19(15)21(12,13)3/h8-9,15-16,19,23,27H,4-7,10-11H2,1-3H3/t15?,16?,19?,20-,21-,22-/m0/s1
InChIKeyWQSZRXRRKFXHGR-GCJKBWQJSA-N
XLogP2.16
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
(8S,9S,10R,13S,14S,17R)-1,2-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 91927779
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-11-one
CID 155137459
(8S,9S,10R,13S,14S,17R)-1-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18653349
(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 121225242
(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
CID 142968697
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174389139

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (CID 22875424) is (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is CC1=CC(=O)C=C2CCC3C(C(=O)C[C@@]4(C)C3CC[C@]4(O)C(=O)CO)[C@@]12C.
What is the InChIKey of (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is WQSZRXRRKFXHGR-GCJKBWQJSA-N. The full InChI is InChI=1S/C22H28O5/c1-12-8-14(24)9-13-4-5-15-16-6-7-22(27,18(26)11-23)20(16,2)10-17(25)19(15)21(12,13)3/h8-9,15-16,19,23,27H,4-7,10-11H2,1-3H3/t15?,16?,19?,20-,21-,22-/m0/s1.
What are the key properties of (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 372.46 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 22875424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).