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

C24H36O5 — CID 23266121

IUPAC2-(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
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C(C)(O)C(=O)O)C1
InChIInChI=1S/C24H36O5/c1-14(25)29-16-9-11-22(2)15(13-16)5-6-17-18-7-8-20(24(4,28)21(26)27)23(18,3)12-10-19(17)22/h5,16-20,28H,6-13H2,1-4H3,(H,26,27)
InChIKeySSKHGDHCUNIZEO-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.33
Rot. Bonds3

About 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

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 (PubChem CID 23266121) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID23266121
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name2-(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
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C(C)(O)C(=O)O)C1
InChIInChI=1S/C24H36O5/c1-14(25)29-16-9-11-22(2)15(13-16)5-6-17-18-7-8-20(24(4,28)21(26)27)23(18,3)12-10-19(17)22/h5,16-20,28H,6-13H2,1-4H3,(H,26,27)
InChIKeySSKHGDHCUNIZEO-UHFFFAOYSA-N
XLogP4.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
(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
[(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
(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
[(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,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
[(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
[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
[(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,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C(C)(O)C(=O)O)C1.
What is the InChIKey of 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?
The InChIKey is SSKHGDHCUNIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5/c1-14(25)29-16-9-11-22(2)15(13-16)5-6-17-18-7-8-20(24(4,28)21(26)27)23(18,3)12-10-19(17)22/h5,16-20,28H,6-13H2,1-4H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 404.55 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23266121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).