1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone

C21H32O2 — CID 125036111

IUPAC1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19-,20-,21+/m1/s1
InChIKeyUGIARLNNAPRCPF-GJYUYKCOSA-N
MW316.49 g/mol
LogP4.21
Rot. Bonds1

About 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone

1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone (PubChem CID 125036111) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
PubChem CID125036111
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19-,20-,21+/m1/s1
InChIKeyUGIARLNNAPRCPF-GJYUYKCOSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]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

1-[(5R)-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 45043921
1-[(3S,3aS,5bS,8R,9aR)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethanone
CID 15940314
1-[(3S,8S,9S,10R,13S,14S,17S)-5,6-dichloro-3-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154141570
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671
1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 167490657
1-[(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 96844011
1-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11035016
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
The IUPAC name of 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone (CID 125036111) is 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
The canonical SMILES for 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone is CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
The InChIKey is UGIARLNNAPRCPF-GJYUYKCOSA-N. The full InChI is InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19-,20-,21+/m1/s1.
What are the key properties of 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone has a molecular weight of 316.49 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone is sourced from PubChem (CID 125036111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).