(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C24H33NO2 — CID 58972059

IUPAC(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CC1=NCCO1
InChIInChI=1S/C24H33NO2/c1-3-15-12-20-16(13-22(15)26)4-6-19-18(20)8-9-24(2)17(5-7-21(19)24)14-23-25-10-11-27-23/h12-13,17-19,21,26H,3-11,14H2,1-2H3/t17-,18?,19?,21?,24-/m1/s1
InChIKeyMEHFSVKAWLDVQV-FMKDPPQASA-N
MW367.53 g/mol
LogP5.25
Rot. Bonds3

About (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 58972059) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID58972059
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CC1=NCCO1
InChIInChI=1S/C24H33NO2/c1-3-15-12-20-16(13-22(15)26)4-6-19-18(20)8-9-24(2)17(5-7-21(19)24)14-23-25-10-11-27-23/h12-13,17-19,21,26H,3-11,14H2,1-2H3/t17-,18?,19?,21?,24-/m1/s1
InChIKeyMEHFSVKAWLDVQV-FMKDPPQASA-N
XLogP5.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol 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

(13R,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972069
(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46197020
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
(2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile
CID 11163473
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 25172193
(8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71524248
(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91275841
(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481
[(8S,9S,13R,14S,17R)-2-ethyl-13-methyl-17-(2H-tetrazol-5-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 25171974
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 91587379
methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 90915606

Frequently Asked Questions

What is the IUPAC name of (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 58972059) is (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CCc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CC1=NCCO1.
What is the InChIKey of (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is MEHFSVKAWLDVQV-FMKDPPQASA-N. The full InChI is InChI=1S/C24H33NO2/c1-3-15-12-20-16(13-22(15)26)4-6-19-18(20)8-9-24(2)17(5-7-21(19)24)14-23-25-10-11-27-23/h12-13,17-19,21,26H,3-11,14H2,1-2H3/t17-,18?,19?,21?,24-/m1/s1.
What are the key properties of (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 367.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17R)-17-(4,5-dihydro-1,3-oxazol-2-ylmethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 58972059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).