(12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol

C25H28ClNO — CID 162419889

About (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol

(12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol (PubChem CID 162419889) has the molecular formula C25H28ClNO and a molecular weight of 393.96 g/mol. Its IUPAC name is (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol.

Molecular Properties

• Compound Name: (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol
• PubChem CID: 162419889
• Molecular Formula: C25H28ClNO
• Molecular Weight: 393.96 g/mol
• Exact Mass: 393.19
• IUPAC Name: (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol
• SMILES: C=C[C@]1(C)C2=C3c4c([nH]c5cccc(c45)C(C)(C)[C@@]3(O)C[C@H]1Cl)C(C)(C)C=C2
• InChI: InChI=1S/C25H28ClNO/c1-7-24(6)15-11-12-22(2,3)21-19-18-14(9-8-10-16(18)27-21)23(4,5)25(28,20(15)19)13-17(24)26/h7-12,17,27-28H,1,13H2,2-6H3/t17-,24-,25-/m1/s1
• InChIKey: LQADTEZKUKDYTL-LJXNEXSDSA-N
• XLogP: 5.99
• TPSA: 36.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.96
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol?

The IUPAC name of (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol (CID 162419889) is (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol.

What is the SMILES notation for (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol?

The canonical SMILES for (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol is C=C[C@]1(C)C2=C3c4c([nH]c5cccc(c45)C(C)(C)[C@@]3(O)C[C@H]1Cl)C(C)(C)C=C2.

What is the InChIKey of (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol?

The InChIKey is LQADTEZKUKDYTL-LJXNEXSDSA-N. The full InChI is InChI=1S/C25H28ClNO/c1-7-24(6)15-11-12-22(2,3)21-19-18-14(9-8-10-16(18)27-21)23(4,5)25(28,20(15)19)13-17(24)26/h7-12,17,27-28H,1,13H2,2-6H3/t17-,24-,25-/m1/s1.

What are the key properties of (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol?

(12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol has a molecular weight of 393.96 g/mol, XLogP of 5.99, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,13R,15S)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaen-15-ol is sourced from PubChem (CID 162419889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).