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

C22H24O5 — CID 57127886

IUPAC(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
SMILESCC1C[C@H]2C3=C(C(=O)C[C@]2(C)[C@H]1C(=O)CO)[C@@]1(C)C(=O)CC(=O)C=C1C=C3
InChIInChI=1S/C22H24O5/c1-11-6-15-14-5-4-12-7-13(24)8-18(27)22(12,3)20(14)16(25)9-21(15,2)19(11)17(26)10-23/h4-5,7,11,15,19,23H,6,8-10H2,1-3H3/t11?,15-,19+,21-,22+/m0/s1
InChIKeySNQUICLAQVWOGI-BAWMGAJWSA-N
MW368.43 g/mol
LogP2.14
Rot. Bonds2

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

(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione (PubChem CID 57127886) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione.

Molecular Properties

Compound Name(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
PubChem CID57127886
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione
SMILESCC1C[C@H]2C3=C(C(=O)C[C@]2(C)[C@H]1C(=O)CO)[C@@]1(C)C(=O)CC(=O)C=C1C=C3
InChIInChI=1S/C22H24O5/c1-11-6-15-14-5-4-12-7-13(24)8-18(27)22(12,3)20(14)16(25)9-21(15,2)19(11)17(26)10-23/h4-5,7,11,15,19,23H,6,8-10H2,1-3H3/t11?,15-,19+,21-,22+/m0/s1
InChIKeySNQUICLAQVWOGI-BAWMGAJWSA-N
XLogP2.14
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.14
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)-10,13,16-trimethyl-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)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
The IUPAC name of (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione (CID 57127886) is (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-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)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
The canonical SMILES for (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione is CC1C[C@H]2C3=C(C(=O)C[C@]2(C)[C@H]1C(=O)CO)[C@@]1(C)C(=O)CC(=O)C=C1C=C3.
What is the InChIKey of (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
The InChIKey is SNQUICLAQVWOGI-BAWMGAJWSA-N. The full InChI is InChI=1S/C22H24O5/c1-11-6-15-14-5-4-12-7-13(24)8-18(27)22(12,3)20(14)16(25)9-21(15,2)19(11)17(26)10-23/h4-5,7,11,15,19,23H,6,8-10H2,1-3H3/t11?,15-,19+,21-,22+/m0/s1.
What are the key properties of (10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione?
(10S,13S,14R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione has a molecular weight of 368.43 g/mol, XLogP of 2.14, 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)-10,13,16-trimethyl-14,15,16,17-tetrahydro-12H-cyclopenta[a]phenanthrene-1,3,11-trione is sourced from PubChem (CID 57127886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).