(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C25H37NO6 — CID 118529917

IUPAC(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12C[C@H](O)[C@H](O)C[C@H]1C(=O)C=C1C2CC[C@]2(C)[C@@H](C(=O)CN3CCOCC3)CC[C@@]12O
InChIInChI=1S/C25H37NO6/c1-23-13-21(29)20(28)12-18(23)19(27)11-17-15(23)3-5-24(2)16(4-6-25(17,24)31)22(30)14-26-7-9-32-10-8-26/h11,15-16,18,20-21,28-29,31H,3-10,12-14H2,1-2H3/t15?,16-,18+,20-,21+,23-,24-,25-/m1/s1
InChIKeyIJBKRALDQLSANX-DXWYVULCSA-N
MW447.57 g/mol
LogP1.09
Rot. Bonds3

About (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 118529917) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID118529917
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12C[C@H](O)[C@H](O)C[C@H]1C(=O)C=C1C2CC[C@]2(C)[C@@H](C(=O)CN3CCOCC3)CC[C@@]12O
InChIInChI=1S/C25H37NO6/c1-23-13-21(29)20(28)12-18(23)19(27)11-17-15(23)3-5-24(2)16(4-6-25(17,24)31)22(30)14-26-7-9-32-10-8-26/h11,15-16,18,20-21,28-29,31H,3-10,12-14H2,1-2H3/t15?,16-,18+,20-,21+,23-,24-,25-/m1/s1
InChIKeyIJBKRALDQLSANX-DXWYVULCSA-N
XLogP1.09
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 118529917) is (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is C[C@]12C[C@H](O)[C@H](O)C[C@H]1C(=O)C=C1C2CC[C@]2(C)[C@@H](C(=O)CN3CCOCC3)CC[C@@]12O.
What is the InChIKey of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is IJBKRALDQLSANX-DXWYVULCSA-N. The full InChI is InChI=1S/C25H37NO6/c1-23-13-21(29)20(28)12-18(23)19(27)11-17-15(23)3-5-24(2)16(4-6-25(17,24)31)22(30)14-26-7-9-32-10-8-26/h11,15-16,18,20-21,28-29,31H,3-10,12-14H2,1-2H3/t15?,16-,18+,20-,21+,23-,24-,25-/m1/s1.
What are the key properties of (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 447.57 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2-morpholin-4-ylacetyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 118529917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).