(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione

C21H22O5 — CID 57073766

IUPAC(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
SMILESC[C@]12C(=O)CC(=O)C=C1C=CC1=C2C(=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C21H22O5/c1-20-9-16(24)19-13(14(20)5-6-15(20)17(25)10-22)4-3-11-7-12(23)8-18(26)21(11,19)2/h3-4,7,14-15,22H,5-6,8-10H2,1-2H3/t14-,15+,20-,21+/m0/s1
InChIKeyNQPMRAZWCQBBGA-XSRQCEPYSA-N
MW354.40 g/mol
LogP1.89
Rot. Bonds2

About (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione

(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione (PubChem CID 57073766) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione.

Molecular Properties

Compound Name(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
PubChem CID57073766
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
SMILESC[C@]12C(=O)CC(=O)C=C1C=CC1=C2C(=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C21H22O5/c1-20-9-16(24)19-13(14(20)5-6-15(20)17(25)10-22)4-3-11-7-12(23)8-18(26)21(11,19)2/h3-4,7,14-15,22H,5-6,8-10H2,1-2H3/t14-,15+,20-,21+/m0/s1
InChIKeyNQPMRAZWCQBBGA-XSRQCEPYSA-N
XLogP1.89
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vamorolone
CID 3035000
Trenbolone
CID 25015
Anecortave
CID 7074810
11-Dehydrocorticosterone
CID 5311364
Trimegestone
CID 68926
11-Dehydrocorticosteron
CID 13783449
17,21-Dihydroxypregna-1,4,9(11)-triene-3,20-dione
CID 13964915
17,21-Dihydroxy-16beta-methylpregna-1,4,9(11)-triene-3,20-dione
CID 395352
17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4092426
17beta-Hydroxyestra-4,9,11-trien-3-one
CID 44403745
21-Hydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione
CID 14585239
21-Hydroxypregna-4,6-Diene-3,12,20-Trione
CID 16104852

Frequently Asked Questions

What is the IUPAC name of (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
The IUPAC name of (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione (CID 57073766) is (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione.
What is the SMILES notation for (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
The canonical SMILES for (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione is C[C@]12C(=O)CC(=O)C=C1C=CC1=C2C(=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12.
What is the InChIKey of (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
The InChIKey is NQPMRAZWCQBBGA-XSRQCEPYSA-N. The full InChI is InChI=1S/C21H22O5/c1-20-9-16(24)19-13(14(20)5-6-15(20)17(25)10-22)4-3-11-7-12(23)8-18(26)21(11,19)2/h3-4,7,14-15,22H,5-6,8-10H2,1-2H3/t14-,15+,20-,21+/m0/s1.
What are the key properties of (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione has a molecular weight of 354.40 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione is sourced from PubChem (CID 57073766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).