1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone

C24H33N3O2 — CID 166862545

IUPAC1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone
SMILESC[C@]12CC=C3[C@@H](CC[C@@H]4C5C[C@@]5(O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1
InChIInChI=1S/C24H33N3O2/c1-22-8-7-17-15(3-4-18-20-13-24(20,29)10-9-23(17,18)2)16(22)5-6-19(22)21(28)14-27-25-11-12-26-27/h7,11-12,15-16,18-20,29H,3-6,8-10,13-14H2,1-2H3/t15-,16-,18+,19+,20?,22-,23+,24-/m0/s1
InChIKeyAVWBUCNVELNBDB-JDPGHNQZSA-N
MW395.55 g/mol
LogP3.79
Rot. Bonds3

About 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone

1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone (PubChem CID 166862545) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone
PubChem CID166862545
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone
SMILESC[C@]12CC=C3[C@@H](CC[C@@H]4C5C[C@@]5(O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1
InChIInChI=1S/C24H33N3O2/c1-22-8-7-17-15(3-4-18-20-13-24(20,29)10-9-23(17,18)2)16(22)5-6-19(22)21(28)14-27-25-11-12-26-27/h7,11-12,15-16,18-20,29H,3-6,8-10,13-14H2,1-2H3/t15-,16-,18+,19+,20?,22-,23+,24-/m0/s1
InChIKeyAVWBUCNVELNBDB-JDPGHNQZSA-N
XLogP3.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone with MolForge

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Related Compounds

1-[(2S,5S,8S,11S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]ethanone
CID 146522523
ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 163934304
1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethanone
CID 163701967
1-[2-[(2S,5R,6R,8R,11S,12S,15S,16S)-5-hydroxy-6-methoxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 163789570
2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163704206
1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone
CID 162591889
1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442429
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
2-(benzotriazol-2-yl)-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-fluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 139403204
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 139393576
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442453
2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 145065332

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone (CID 166862545) is 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone is C[C@]12CC=C3[C@@H](CC[C@@H]4C5C[C@@]5(O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1.
What is the InChIKey of 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone?
The InChIKey is AVWBUCNVELNBDB-JDPGHNQZSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-22-8-7-17-15(3-4-18-20-13-24(20,29)10-9-23(17,18)2)16(22)5-6-19(22)21(28)14-27-25-11-12-26-27/h7,11-12,15-16,18-20,29H,3-6,8-10,13-14H2,1-2H3/t15-,16-,18+,19+,20?,22-,23+,24-/m0/s1.
What are the key properties of 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone?
1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone has a molecular weight of 395.55 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 166862545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).