1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone

C25H40O2 — CID 142981720

IUPAC1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone
SMILESCO[C@@H]1CC[C@]2(C)C3CCC45CCC[C@H](C(C)=O)C4CCC5C3CC[C@H]2C1
InChIInChI=1S/C25H40O2/c1-16(26)19-5-4-12-25-14-11-21-20(23(25)9-8-22(19)25)7-6-17-15-18(27-3)10-13-24(17,21)2/h17-23H,4-15H2,1-3H3/t17-,18+,19+,20?,21?,22?,23?,24-,25?/m0/s1
InChIKeyRKTKHTDIVWDANI-NFUPPNDNSA-N
MW372.59 g/mol
LogP6.03
Rot. Bonds2

About 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone

1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone (PubChem CID 142981720) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone.

Molecular Properties

Compound Name1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone
PubChem CID142981720
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone
SMILESCO[C@@H]1CC[C@]2(C)C3CCC45CCC[C@H](C(C)=O)C4CCC5C3CC[C@H]2C1
InChIInChI=1S/C25H40O2/c1-16(26)19-5-4-12-25-14-11-21-20(23(25)9-8-22(19)25)7-6-17-15-18(27-3)10-13-24(17,21)2/h17-23H,4-15H2,1-3H3/t17-,18+,19+,20?,21?,22?,23?,24-,25?/m0/s1
InChIKeyRKTKHTDIVWDANI-NFUPPNDNSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone with MolForge

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Related Compounds

(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
(3S,5S,8S,9R,10S,13R,14S,16S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 50989077
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429264
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
(5R,6R,10R,14S,17R,19S)-6,14-dimethylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-17-ol
CID 90242976
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
1-(8-hydroxy-10a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12,12a-hexadecahydro-1H-chrysen-1-yl)ethanone
CID 5233916
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(E)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572004

Frequently Asked Questions

What is the IUPAC name of 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone?
The IUPAC name of 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone (CID 142981720) is 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone.
What is the SMILES notation for 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone?
The canonical SMILES for 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone is CO[C@@H]1CC[C@]2(C)C3CCC45CCC[C@H](C(C)=O)C4CCC5C3CC[C@H]2C1.
What is the InChIKey of 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone?
The InChIKey is RKTKHTDIVWDANI-NFUPPNDNSA-N. The full InChI is InChI=1S/C25H40O2/c1-16(26)19-5-4-12-25-14-11-21-20(23(25)9-8-22(19)25)7-6-17-15-18(27-3)10-13-24(17,21)2/h17-23H,4-15H2,1-3H3/t17-,18+,19+,20?,21?,22?,23?,24-,25?/m0/s1.
What are the key properties of 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone?
1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone has a molecular weight of 372.59 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone is sourced from PubChem (CID 142981720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).