(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C21H29NO3 — CID 118349718

IUPAC(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC=C3C(CCC4CC(=O)C=C[C@]34C)C1CCC2C(=O)CON
InChIInChI=1S/C21H29NO3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-25-22)21(16,2)10-8-17(15)20/h7-9,13,15-16,18H,3-6,10-12,22H2,1-2H3/t13?,15?,16?,18?,20-,21-/m0/s1
InChIKeyIPLSWEDFEJGLOO-LZYRUNFRSA-N
MW343.47 g/mol
LogP3.37
Rot. Bonds3

About (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 118349718) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID118349718
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC=C3C(CCC4CC(=O)C=C[C@]34C)C1CCC2C(=O)CON
InChIInChI=1S/C21H29NO3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-25-22)21(16,2)10-8-17(15)20/h7-9,13,15-16,18H,3-6,10-12,22H2,1-2H3/t13?,15?,16?,18?,20-,21-/m0/s1
InChIKeyIPLSWEDFEJGLOO-LZYRUNFRSA-N
XLogP3.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 118349718) is (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC=C3C(CCC4CC(=O)C=C[C@]34C)C1CCC2C(=O)CON.
What is the InChIKey of (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IPLSWEDFEJGLOO-LZYRUNFRSA-N. The full InChI is InChI=1S/C21H29NO3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-25-22)21(16,2)10-8-17(15)20/h7-9,13,15-16,18H,3-6,10-12,22H2,1-2H3/t13?,15?,16?,18?,20-,21-/m0/s1.
What are the key properties of (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 343.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-17-(2-aminooxyacetyl)-10,13-dimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 118349718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).