[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate

C23H34O5 — CID 45043600

IUPAC[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OC1CC2C3CC[C@H]4CCCCC4(C)C3CCC2(C)C1=O
InChIInChI=1S/C23H34O5/c1-14(24)27-13-20(25)28-19-12-18-16-8-7-15-6-4-5-10-22(15,2)17(16)9-11-23(18,3)21(19)26/h15-19H,4-13H2,1-3H3/t15-,16?,17?,18?,19?,22?,23?/m1/s1
InChIKeyLGXCVDCRXUSHST-VQKZYXLISA-N
MW390.52 g/mol
LogP4.07
Rot. Bonds3

About [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate

[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate (PubChem CID 45043600) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate.

Molecular Properties

Compound Name[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate
PubChem CID45043600
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate
SMILESCC(=O)OCC(=O)OC1CC2C3CC[C@H]4CCCCC4(C)C3CCC2(C)C1=O
InChIInChI=1S/C23H34O5/c1-14(24)27-13-20(25)28-19-12-18-16-8-7-15-6-4-5-10-22(15,2)17(16)9-11-23(18,3)21(19)26/h15-19H,4-13H2,1-3H3/t15-,16?,17?,18?,19?,22?,23?/m1/s1
InChIKeyLGXCVDCRXUSHST-VQKZYXLISA-N
XLogP4.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate with MolForge

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Related Compounds

(5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69269794
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 10592862
2-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 57260783
[(5R,8R,9S,10S,12S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 99571764
[(5R,8S,9R,10S,12R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 125028535
[(5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 7052935
[(5R,8S,9S,10S,13S,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125028329
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-ylidene]methyl acetate
CID 91044489
[2-acetyloxy-2-(17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl] acetate
CID 4168202
[(5R,8S,9R,10S,13S,14R,16R,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 124911003
[(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 124911001
2-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 141124643

Frequently Asked Questions

What is the IUPAC name of [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate?
The IUPAC name of [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate (CID 45043600) is [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate.
What is the SMILES notation for [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate?
The canonical SMILES for [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate is CC(=O)OCC(=O)OC1CC2C3CC[C@H]4CCCCC4(C)C3CCC2(C)C1=O.
What is the InChIKey of [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate?
The InChIKey is LGXCVDCRXUSHST-VQKZYXLISA-N. The full InChI is InChI=1S/C23H34O5/c1-14(24)27-13-20(25)28-19-12-18-16-8-7-15-6-4-5-10-22(15,2)17(16)9-11-23(18,3)21(19)26/h15-19H,4-13H2,1-3H3/t15-,16?,17?,18?,19?,22?,23?/m1/s1.
What are the key properties of [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate?
[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate has a molecular weight of 390.52 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate is sourced from PubChem (CID 45043600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).