[(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C23H30O3 — CID 154181870

IUPAC[(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H30O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5-6,10,17,19-20H,7-9,11-13H2,1-4H3/t17-,19+,20-,22-,23+/m0/s1
InChIKeyDSYGPSBSRDBLNV-YFVPBJFGSA-N
MW354.49 g/mol
LogP4.93
Rot. Bonds2

About [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 154181870) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID154181870
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H30O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5-6,10,17,19-20H,7-9,11-13H2,1-4H3/t17-,19+,20-,22-,23+/m0/s1
InChIKeyDSYGPSBSRDBLNV-YFVPBJFGSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

carbon monoxide;[(10S,13R,14R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;iron
CID 135048047
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
[(10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 21159780
methyl 5-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]pentanoate
CID 169432726
[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213179
bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
CID 53468674
[(1S,3R,8R,9R,10R,13S,14R,17R)-17-acetyl-1-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 124912059
(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,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
[(3R,5R,10R,13S,14S,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029472
[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031547

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 154181870) is [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C2=CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DSYGPSBSRDBLNV-YFVPBJFGSA-N. The full InChI is InChI=1S/C23H30O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5-6,10,17,19-20H,7-9,11-13H2,1-4H3/t17-,19+,20-,22-,23+/m0/s1.
What are the key properties of [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 354.49 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 154181870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).