1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone

C26H42O — CID 163383665

IUPAC1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
SMILESCCCC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)C4C(C)C4C32)C1
InChIInChI=1S/C26H42O/c1-6-7-17-10-12-25(4)18(14-17)8-9-19-20(25)11-13-26(5)23(16(3)27)21-15(2)22(21)24(19)26/h15,17-24H,6-14H2,1-5H3
InChIKeyVDYONYITLKXVQI-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.75
Rot. Bonds3

About 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone

1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone (PubChem CID 163383665) has the molecular formula C26H42O and a molecular weight of 370.62 g/mol. Its IUPAC name is 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
PubChem CID163383665
Molecular FormulaC26H42O
Molecular Weight370.62 g/mol
Exact Mass370.32
IUPAC Name1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
SMILESCCCC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)C4C(C)C4C32)C1
InChIInChI=1S/C26H42O/c1-6-7-17-10-12-25(4)18(14-17)8-9-19-20(25)11-13-26(5)23(16(3)27)21-15(2)22(21)24(19)26/h15,17-24H,6-14H2,1-5H3
InChIKeyVDYONYITLKXVQI-UHFFFAOYSA-N
XLogP6.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
CID 155752651
1-[(1R,2S,3R,5S,6S,7S,10S,11S,14R,16S)-14-hydroxy-7,11,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 167091728
1-[(3R,5R,8R,9R,10S,13R,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125033566
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 21128473
1-[(3S,15S)-3-ethyl-3-hydroxy-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167490504
1-[(8R,9S,10S,13S,14S,17S)-10,13,15-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154086120
2-[(3R,5S,8S,9S,10S,13S,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]acetic acid
CID 11868761
1-[(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67894641
5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol
CID 123555643
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
3-(ethoxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 145443051
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The IUPAC name of 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone (CID 163383665) is 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone.
What is the SMILES notation for 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The canonical SMILES for 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone is CCCC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)C4C(C)C4C32)C1.
What is the InChIKey of 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
The InChIKey is VDYONYITLKXVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O/c1-6-7-17-10-12-25(4)18(14-17)8-9-19-20(25)11-13-26(5)23(16(3)27)21-15(2)22(21)24(19)26/h15,17-24H,6-14H2,1-5H3.
What are the key properties of 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone?
1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone has a molecular weight of 370.62 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone is sourced from PubChem (CID 163383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).