10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C26H31NO3 — CID 143830247

IUPAC10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COc3cccnc3)CCC12
InChIInChI=1S/C26H31NO3/c1-25-11-9-18(28)14-17(25)5-6-20-21-7-8-23(26(21,2)12-10-22(20)25)24(29)16-30-19-4-3-13-27-15-19/h3-4,9,11,13-15,20-23H,5-8,10,12,16H2,1-2H3
InChIKeyCMFXMKPEIYQSHL-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.95
Rot. Bonds4

About 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 143830247) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID143830247
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COc3cccnc3)CCC12
InChIInChI=1S/C26H31NO3/c1-25-11-9-18(28)14-17(25)5-6-20-21-7-8-23(26(21,2)12-10-22(20)25)24(29)16-30-19-4-3-13-27-15-19/h3-4,9,11,13-15,20-23H,5-8,10,12,16H2,1-2H3
InChIKeyCMFXMKPEIYQSHL-UHFFFAOYSA-N
XLogP4.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-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

Related Compounds

(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
trihydroxymethyl 3-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanoate
CID 88639182
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] 2-methylpropanoate
CID 141078510
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] propanoate
CID 163670579
17-but-1-en-2-yl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methanol
CID 142421265
10,13-dimethyl-17-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)prop-1-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143830079
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(10R,13S,17S)-10,13-dimethyl-17-penta-2,3-dien-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54258711
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 57226389

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 143830247) is 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COc3cccnc3)CCC12.
What is the InChIKey of 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CMFXMKPEIYQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-25-11-9-18(28)14-17(25)5-6-20-21-7-8-23(26(21,2)12-10-22(20)25)24(29)16-30-19-4-3-13-27-15-19/h3-4,9,11,13-15,20-23H,5-8,10,12,16H2,1-2H3.
What are the key properties of 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 405.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143830247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).