(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile

C33H49NO2 — CID 126683498

About (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile

(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile (PubChem CID 126683498) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile.

Molecular Properties

• Compound Name: (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile
• PubChem CID: 126683498
• Molecular Formula: C33H49NO2
• Molecular Weight: 491.76 g/mol
• Exact Mass: 491.38
• IUPAC Name: (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile
• SMILES: CC[C@@]1(C)CCC(C)(C)CCC2C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1
• InChI: InChI=1S/C33H49NO2/c1-10-30(6)16-15-28(2,3)13-11-23-24(35)19-26-31(7)20-22(21-34)27(36)29(4,5)25(31)12-14-33(26,9)32(23,8)18-17-30/h19-20,23,25H,10-18H2,1-9H3/t23?,25-,30-,31-,32+,33+/m0/s1
• InChIKey: DLLTUYHAOKCWPB-AJPQJSOQSA-N
• XLogP: 8.40
• TPSA: 57.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.76
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile?

The IUPAC name of (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile (CID 126683498) is (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile.

What is the SMILES notation for (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile?

The canonical SMILES for (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile is CC[C@@]1(C)CCC(C)(C)CCC2C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1.

What is the InChIKey of (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile?

The InChIKey is DLLTUYHAOKCWPB-AJPQJSOQSA-N. The full InChI is InChI=1S/C33H49NO2/c1-10-30(6)16-15-28(2,3)13-11-23-24(35)19-26-31(7)20-22(21-34)27(36)29(4,5)25(31)12-14-33(26,9)32(23,8)18-17-30/h19-20,23,25H,10-18H2,1-9H3/t23?,25-,30-,31-,32+,33+/m0/s1.

What are the key properties of (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile?

(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile has a molecular weight of 491.76 g/mol, XLogP of 8.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile is sourced from PubChem (CID 126683498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).