1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone

C38H40N2O4 — CID 159777550

About 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone

1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 159777550) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

• Compound Name: 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone
• PubChem CID: 159777550
• Molecular Formula: C38H40N2O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.30
• IUPAC Name: 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone
• SMILES: CC12Cc3cnn(-c4ccccc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COc1ccc2ccccc2c1
• InChI: InChI=1S/C38H40N2O4/c1-36-20-26-22-39-40(28-10-4-3-5-11-28)32(26)19-27(36)13-15-30-31-16-17-38(43,37(31,2)21-33(41)35(30)36)34(42)23-44-29-14-12-24-8-6-7-9-25(24)18-29/h3-12,14,18-19,22,30-31,33,35,41,43H,13,15-17,20-21,23H2,1-2H3/t30?,31?,33?,35?,36?,37?,38-/m0/s1
• InChIKey: SNUVOLVOQMEJNU-PWORZOIQSA-N
• XLogP: 6.56
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone?

The IUPAC name of 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone (CID 159777550) is 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone.

What is the SMILES notation for 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone?

The canonical SMILES for 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone is CC12Cc3cnn(-c4ccccc4)c3C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COc1ccc2ccccc2c1.

What is the InChIKey of 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone?

The InChIKey is SNUVOLVOQMEJNU-PWORZOIQSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-36-20-26-22-39-40(28-10-4-3-5-11-28)32(26)19-27(36)13-15-30-31-16-17-38(43,37(31,2)21-33(41)35(30)36)34(42)23-44-29-14-12-24-8-6-7-9-25(24)18-29/h3-12,14,18-19,22,30-31,33,35,41,43H,13,15-17,20-21,23H2,1-2H3/t30?,31?,33?,35?,36?,37?,38-/m0/s1.

What are the key properties of 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone?

1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 588.75 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 159777550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).