1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H35NO2 — CID 90774811

IUPAC1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCNC1(C(C)=O)CCC2C3CCC4=CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C22H35NO2/c1-14(24)22(23-4)12-9-19-17-6-5-15-13-16(25)7-10-20(15,2)18(17)8-11-21(19,22)3/h13,16-19,23,25H,5-12H2,1-4H3
InChIKeyHIGNTPZRWPMBFF-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.86
Rot. Bonds2

About 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 90774811) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID90774811
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCNC1(C(C)=O)CCC2C3CCC4=CC(O)CCC4(C)C3CCC21C
InChIInChI=1S/C22H35NO2/c1-14(24)22(23-4)12-9-19-17-6-5-15-13-16(25)7-10-20(15,2)18(17)8-11-21(19,22)3/h13,16-19,23,25H,5-12H2,1-4H3
InChIKeyHIGNTPZRWPMBFF-UHFFFAOYSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone 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

(3S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 169440381
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59916980
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 87751489
(17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 70880847
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11405332
(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54354206
2-[(13S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 130253718
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 90774811) is 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CNC1(C(C)=O)CCC2C3CCC4=CC(O)CCC4(C)C3CCC21C.
What is the InChIKey of 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is HIGNTPZRWPMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-14(24)22(23-4)12-9-19-17-6-5-15-13-16(25)7-10-20(15,2)18(17)8-11-21(19,22)3/h13,16-19,23,25H,5-12H2,1-4H3.
What are the key properties of 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 345.53 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-10,13-dimethyl-17-(methylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 90774811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).