(1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione

C29H33N3O2 — CID 124827155

About (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione

(1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione (PubChem CID 124827155) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
• PubChem CID: 124827155
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
• SMILES: CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]1(C)C=C[C@H]3[C@]34C=C[C@@]31c1ccccc1CC4)C2
• InChI: InChI=1S/C29H33N3O2/c1-25(2)19-10-12-26(25,3)22(17-19)30-23(33)31-21-11-13-27(4,32(31)24(30)34)29-16-15-28(21,29)14-9-18-7-5-6-8-20(18)29/h5-8,11,13,15-16,19,21-22H,9-10,12,14,17H2,1-4H3/t19-,21-,22+,26-,27-,28-,29-/m0/s1
• InChIKey: GYADQJKRVWCFCY-SGCOTADJSA-N
• XLogP: 4.48
• TPSA: 48.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?

The IUPAC name of (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione (CID 124827155) is (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione.

What is the SMILES notation for (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?

The canonical SMILES for (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione is CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]1(C)C=C[C@H]3[C@]34C=C[C@@]31c1ccccc1CC4)C2.

What is the InChIKey of (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?

The InChIKey is GYADQJKRVWCFCY-SGCOTADJSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-25(2)19-10-12-26(25,3)22(17-19)30-23(33)31-21-11-13-27(4,32(31)24(30)34)29-16-15-28(21,29)14-9-18-7-5-6-8-20(18)29/h5-8,11,13,15-16,19,21-22H,9-10,12,14,17H2,1-4H3/t19-,21-,22+,26-,27-,28-,29-/m0/s1.

What are the key properties of (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?

(1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione has a molecular weight of 455.60 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,17S)-17-methyl-14-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione is sourced from PubChem (CID 124827155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).