(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one

C21H33NO — CID 139474556

IUPAC(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
SMILES[H]/N=C(\C)[C@@H]1CCC[C@H]2C(CCC3=CC(=O)CC[C@@]32C)C(C)CC1
InChIInChI=1S/C21H33NO/c1-14-7-8-16(15(2)22)5-4-6-20-19(14)10-9-17-13-18(23)11-12-21(17,20)3/h13-14,16,19-20,22H,4-12H2,1-3H3/b22-15+/t14?,16-,19?,20+,21+/m1/s1
InChIKeyNQSNPXMQYSRGRD-ZZZWMMPJSA-N
MW315.50 g/mol
LogP5.56
Rot. Bonds1

About (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one

(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one (PubChem CID 139474556) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one.

Molecular Properties

Compound Name(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
PubChem CID139474556
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
SMILES[H]/N=C(\C)[C@@H]1CCC[C@H]2C(CCC3=CC(=O)CC[C@@]32C)C(C)CC1
InChIInChI=1S/C21H33NO/c1-14-7-8-16(15(2)22)5-4-6-20-19(14)10-9-17-13-18(23)11-12-21(17,20)3/h13-14,16,19-20,22H,4-12H2,1-3H3/b22-15+/t14?,16-,19?,20+,21+/m1/s1
InChIKeyNQSNPXMQYSRGRD-ZZZWMMPJSA-N
XLogP5.56
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one?
The IUPAC name of (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one (CID 139474556) is (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one.
What is the SMILES notation for (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one?
The canonical SMILES for (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one is [H]/N=C(\C)[C@@H]1CCC[C@H]2C(CCC3=CC(=O)CC[C@@]32C)C(C)CC1.
What is the InChIKey of (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one?
The InChIKey is NQSNPXMQYSRGRD-ZZZWMMPJSA-N. The full InChI is InChI=1S/C21H33NO/c1-14-7-8-16(15(2)22)5-4-6-20-19(14)10-9-17-13-18(23)11-12-21(17,20)3/h13-14,16,19-20,22H,4-12H2,1-3H3/b22-15+/t14?,16-,19?,20+,21+/m1/s1.
What are the key properties of (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one?
(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one has a molecular weight of 315.50 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one is sourced from PubChem (CID 139474556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).