[17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C27H41NO4 — CID 4836173

IUPAC[17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C(C)(O)C2CC(C)=NO2)C1
InChIInChI=1S/C27H41NO4/c1-16-14-24(32-28-16)27(5,30)23-9-8-21-20-7-6-18-15-19(31-17(2)29)10-12-25(18,3)22(20)11-13-26(21,23)4/h6,19-24,30H,7-15H2,1-5H3
InChIKeyPSFSJGCZBKEQJW-UHFFFAOYSA-N
MW443.63 g/mol
LogP5.41
Rot. Bonds3

About [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 4836173) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID4836173
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name[17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C(C)(O)C2CC(C)=NO2)C1
InChIInChI=1S/C27H41NO4/c1-16-14-24(32-28-16)27(5,30)23-9-8-21-20-7-6-18-15-19(31-17(2)29)10-12-25(18,3)22(20)11-13-26(21,23)4/h6,19-24,30H,7-15H2,1-5H3
InChIKeyPSFSJGCZBKEQJW-UHFFFAOYSA-N
XLogP5.41
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxypropanoic acid
CID 23266121
[(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl] acetate
CID 7099964
[(3S,8S,9S,10R,13S,14S,17S)-17-[1,1-bis(ethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14702627
[(3S,8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101410413
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10885030
[(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15725474
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666

Frequently Asked Questions

What is the IUPAC name of [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 4836173) is [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C(C)(O)C2CC(C)=NO2)C1.
What is the InChIKey of [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PSFSJGCZBKEQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO4/c1-16-14-24(32-28-16)27(5,30)23-9-8-21-20-7-6-18-15-19(31-17(2)29)10-12-25(18,3)22(20)11-13-26(21,23)4/h6,19-24,30H,7-15H2,1-5H3.
What are the key properties of [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 443.63 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[1-hydroxy-1-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 4836173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).