[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate

C21H32O2 — CID 70495069

IUPAC[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3CCC=C[C@]3(C)[C@H]12
InChIInChI=1S/C21H32O2/c1-14(22)23-18-13-20(2)11-6-8-17(20)16-10-9-15-7-4-5-12-21(15,3)19(16)18/h5,12,15-19H,4,6-11,13H2,1-3H3/t15?,16-,17-,18?,19-,20-,21-/m0/s1
InChIKeyPLJLRPKQLCLDGC-MSAAVFBESA-N
MW316.49 g/mol
LogP5.13
Rot. Bonds1

About [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate

[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 70495069) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID70495069
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3CCC=C[C@]3(C)[C@H]12
InChIInChI=1S/C21H32O2/c1-14(22)23-18-13-20(2)11-6-8-17(20)16-10-9-15-7-4-5-12-21(15,3)19(16)18/h5,12,15-19H,4,6-11,13H2,1-3H3/t15?,16-,17-,18?,19-,20-,21-/m0/s1
InChIKeyPLJLRPKQLCLDGC-MSAAVFBESA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
CID 51346546
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol
CID 70628583
2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 144778636
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162941181
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70600906
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 91068731
[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
CID 59429258
(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
[(1S,4R,4aR,8aR)-4-hydroxy-4-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254787
[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 67668397
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate (CID 70495069) is [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)OC1C[C@]2(C)CCC[C@H]2[C@@H]2CCC3CCC=C[C@]3(C)[C@H]12.
What is the InChIKey of [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is PLJLRPKQLCLDGC-MSAAVFBESA-N. The full InChI is InChI=1S/C21H32O2/c1-14(22)23-18-13-20(2)11-6-8-17(20)16-10-9-15-7-4-5-12-21(15,3)19(16)18/h5,12,15-19H,4,6-11,13H2,1-3H3/t15?,16-,17-,18?,19-,20-,21-/m0/s1.
What are the key properties of [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate?
[(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 316.49 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 70495069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).