[(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol

C21H31NO2 — CID 89275723

IUPAC[(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol
SMILESC[C@@H]1CC2=C/C(=N/O)CC[C@@H]2C2CC[C@]3(C)[C@H](C[C@@H]4C[C@@]43CO)[C@@H]21
InChIInChI=1S/C21H31NO2/c1-12-7-13-8-15(22-24)3-4-16(13)17-5-6-20(2)18(19(12)17)9-14-10-21(14,20)11-23/h8,12,14,16-19,23-24H,3-7,9-11H2,1-2H3/b22-15+/t12-,14-,16+,17?,18-,19-,20-,21-/m1/s1
InChIKeyJOGVIGQGJCSRFS-YURAXICRSA-N
MW329.48 g/mol
LogP4.24
Rot. Bonds1

About [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol

[(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol (PubChem CID 89275723) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol.

Molecular Properties

Compound Name[(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol
PubChem CID89275723
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name[(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol
SMILESC[C@@H]1CC2=C/C(=N/O)CC[C@@H]2C2CC[C@]3(C)[C@H](C[C@@H]4C[C@@]43CO)[C@@H]21
InChIInChI=1S/C21H31NO2/c1-12-7-13-8-15(22-24)3-4-16(13)17-5-6-20(2)18(19(12)17)9-14-10-21(14,20)11-23/h8,12,14,16-19,23-24H,3-7,9-11H2,1-2H3/b22-15+/t12-,14-,16+,17?,18-,19-,20-,21-/m1/s1
InChIKeyJOGVIGQGJCSRFS-YURAXICRSA-N
XLogP4.24
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol?
The IUPAC name of [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol (CID 89275723) is [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol.
What is the SMILES notation for [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol?
The canonical SMILES for [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol is C[C@@H]1CC2=C/C(=N/O)CC[C@@H]2C2CC[C@]3(C)[C@H](C[C@@H]4C[C@@]43CO)[C@@H]21.
What is the InChIKey of [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol?
The InChIKey is JOGVIGQGJCSRFS-YURAXICRSA-N. The full InChI is InChI=1S/C21H31NO2/c1-12-7-13-8-15(22-24)3-4-16(13)17-5-6-20(2)18(19(12)17)9-14-10-21(14,20)11-23/h8,12,14,16-19,23-24H,3-7,9-11H2,1-2H3/b22-15+/t12-,14-,16+,17?,18-,19-,20-,21-/m1/s1.
What are the key properties of [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol?
[(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol has a molecular weight of 329.48 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol is sourced from PubChem (CID 89275723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).