(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate

C24H34O4 — CID 541148

IUPAC(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4=CC(=O)C5CC4(COC5(C)C)C3CCC12C
InChIInChI=1S/C24H34O4/c1-14(25)28-21-8-7-17-16-6-5-15-11-20(26)19-12-24(15,13-27-22(19,2)3)18(16)9-10-23(17,21)4/h11,16-19,21H,5-10,12-13H2,1-4H3
InChIKeyUBOKWTXTQRABBV-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.47
Rot. Bonds1

About (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate

(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate (PubChem CID 541148) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate.

Molecular Properties

Compound Name(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate
PubChem CID541148
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4=CC(=O)C5CC4(COC5(C)C)C3CCC12C
InChIInChI=1S/C24H34O4/c1-14(25)28-21-8-7-17-16-6-5-15-11-20(26)19-12-24(15,13-27-22(19,2)3)18(16)9-10-23(17,21)4/h11,16-19,21H,5-10,12-13H2,1-4H3
InChIKeyUBOKWTXTQRABBV-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
methyl (8S,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 99574296
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69163622
[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
CID 90470925
[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125031117
[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566687

Frequently Asked Questions

What is the IUPAC name of (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate?
The IUPAC name of (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate (CID 541148) is (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate.
What is the SMILES notation for (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate?
The canonical SMILES for (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate is CC(=O)OC1CCC2C3CCC4=CC(=O)C5CC4(COC5(C)C)C3CCC12C.
What is the InChIKey of (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate?
The InChIKey is UBOKWTXTQRABBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-14(25)28-21-8-7-17-16-6-5-15-11-20(26)19-12-24(15,13-27-22(19,2)3)18(16)9-10-23(17,21)4/h11,16-19,21H,5-10,12-13H2,1-4H3.
What are the key properties of (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate?
(5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate has a molecular weight of 386.53 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,17,17-trimethyl-15-oxo-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6-yl) acetate is sourced from PubChem (CID 541148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).