[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C22H32O3 — CID 11954087

IUPAC[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1
InChIInChI=1S/C22H32O3/c1-14(23)25-16-7-10-20(2)15(13-16)5-6-17-18(20)8-11-21(3)19(17)9-12-22(21,4)24/h5-6,13,16-19,24H,7-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKeyCGBFTMGKAPXWPF-YRCTWBNTSA-N
MW344.50 g/mol
LogP4.41
Rot. Bonds1

About [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11954087) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11954087
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1
InChIInChI=1S/C22H32O3/c1-14(23)25-16-7-10-20(2)15(13-16)5-6-17-18(20)8-11-21(3)19(17)9-12-22(21,4)24/h5-6,13,16-19,24H,7-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1
InChIKeyCGBFTMGKAPXWPF-YRCTWBNTSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 177422500
[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 135013280
[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 544053
[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 24986179
(3S,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7078183
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
[(3S,8R,9S,10R,13S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 42629835
methyl (8R,9S,10R,13S,14S,17S)-17-(acetyloxymethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70017227
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837522

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11954087) is [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CGBFTMGKAPXWPF-YRCTWBNTSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(23)25-16-7-10-20(2)15(13-16)5-6-17-18(20)8-11-21(3)19(17)9-12-22(21,4)24/h5-6,13,16-19,24H,7-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11954087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).