15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one

C24H34O4 — CID 4303620

IUPAC15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one
SMILESCCC1OC2CC3(O1)C1CCC4=CC(=O)CCC4(C)C1CCC3(C)C2C(C)=O
InChIInChI=1S/C24H34O4/c1-5-20-27-19-13-24(28-20)18-7-6-15-12-16(26)8-10-22(15,3)17(18)9-11-23(24,4)21(19)14(2)25/h12,17-21H,5-11,13H2,1-4H3
InChIKeyPYTKZAWKAAJQQA-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.61
Rot. Bonds2

About 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one

15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one (PubChem CID 4303620) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one.

Molecular Properties

Compound Name15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one
PubChem CID4303620
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one
SMILESCCC1OC2CC3(O1)C1CCC4=CC(=O)CCC4(C)C1CCC3(C)C2C(C)=O
InChIInChI=1S/C24H34O4/c1-5-20-27-19-13-24(28-20)18-7-6-15-12-16(26)8-10-22(15,3)17(18)9-11-23(24,4)21(19)14(2)25/h12,17-21H,5-11,13H2,1-4H3
InChIKeyPYTKZAWKAAJQQA-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131668045
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(10R,13R,14S,15S,17R)-17-acetyl-14-hydroxy-10,13-dimethyl-15-[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162817526
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(8R,9S,10R,13S,14R,17S)-14-amino-17-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129199662
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
[2-[(1S,2R,4S,6R,7R,10R,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 124903290
[2-[(1R,2S,4S,6R,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568075
[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
CID 57134646
[2-[(1R,2S,4S,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568076
(8S,9S,10R,13S,14S,17S)-17-acetyl-16-(aminomethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154375200
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189

Frequently Asked Questions

What is the IUPAC name of 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one?
The IUPAC name of 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one (CID 4303620) is 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one.
What is the SMILES notation for 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one?
The canonical SMILES for 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one is CCC1OC2CC3(O1)C1CCC4=CC(=O)CCC4(C)C1CCC3(C)C2C(C)=O.
What is the InChIKey of 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one?
The InChIKey is PYTKZAWKAAJQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-20-27-19-13-24(28-20)18-7-6-15-12-16(26)8-10-22(15,3)17(18)9-11-23(24,4)21(19)14(2)25/h12,17-21H,5-11,13H2,1-4H3.
What are the key properties of 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one?
15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one has a molecular weight of 386.53 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-acetyl-18-ethyl-10,14-dimethyl-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-5-en-7-one is sourced from PubChem (CID 4303620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).