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

C22H32O2 — CID 146522523

IUPAC1-[(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
SMILESCC(=O)[C@H]1CCC2[C@@H]3CC[C@H]4C5C[C@@]5(O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H32O2/c1-13(23)15-6-7-16-14-4-5-18-19-12-22(19,24)11-10-21(18,3)17(14)8-9-20(15,16)2/h8,14-16,18-19,24H,4-7,9-12H2,1-3H3/t14-,15+,16?,18-,19?,20+,21+,22-/m0/s1
InChIKeyGSMOJFYGJQOOII-IOCOCGNFSA-N
MW328.50 g/mol
LogP4.52
Rot. Bonds1

About 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

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 (PubChem CID 146522523) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID146522523
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name1-[(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
SMILESCC(=O)[C@H]1CCC2[C@@H]3CC[C@H]4C5C[C@@]5(O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H32O2/c1-13(23)15-6-7-16-14-4-5-18-19-12-22(19,24)11-10-21(18,3)17(14)8-9-20(15,16)2/h8,14-16,18-19,24H,4-7,9-12H2,1-3H3/t14-,15+,16?,18-,19?,20+,21+,22-/m0/s1
InChIKeyGSMOJFYGJQOOII-IOCOCGNFSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H]1CCC2[C@@H]3CC[C@H]4C5C[C@@]5(O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is GSMOJFYGJQOOII-IOCOCGNFSA-N. The full InChI is InChI=1S/C22H32O2/c1-13(23)15-6-7-16-14-4-5-18-19-12-22(19,24)11-10-21(18,3)17(14)8-9-20(15,16)2/h8,14-16,18-19,24H,4-7,9-12H2,1-3H3/t14-,15+,16?,18-,19?,20+,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 328.50 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146522523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).