(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

C22H34O3 — CID 4003336

IUPAC(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1C=CC2(C)C(CCC3C2CCC2(C)C3CCC2(C)O)C1
InChIInChI=1S/C22H34O3/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/h7,10,15-19,24H,5-6,8-9,11-13H2,1-4H3
InChIKeyUHKAWYVFEDUNRA-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.49
Rot. Bonds1

About (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 4003336) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
PubChem CID4003336
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1C=CC2(C)C(CCC3C2CCC2(C)C3CCC2(C)O)C1
InChIInChI=1S/C22H34O3/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/h7,10,15-19,24H,5-6,8-9,11-13H2,1-4H3
InChIKeyUHKAWYVFEDUNRA-UHFFFAOYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[[(3S,5R,10R,13S,17R)-10,13,17-trimethyl-3-trimethylsilyloxy-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 91748442
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57066663
(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57222001
1-[(3R,5S,8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 125028462
[(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
[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57265171
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (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) is (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1C=CC2(C)C(CCC3C2CCC2(C)C3CCC2(C)O)C1.
What is the InChIKey of (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is UHKAWYVFEDUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/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/h7,10,15-19,24H,5-6,8-9,11-13H2,1-4H3.
What are the key properties of (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 346.51 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 4003336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).