(3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one

C35H40N4O2 — CID 90716678

About (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one

(3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one (PubChem CID 90716678) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one.

Molecular Properties

• Compound Name: (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
• PubChem CID: 90716678
• Molecular Formula: C35H40N4O2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.32
• IUPAC Name: (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
• SMILES: C=Cc1c2[nH]c(c1C)C=C1NC(=C3c4[nH]c(c(C)c4C(=O)[C@@H]3C)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(C)=O)[C@@H]1C
• InChI: InChI=1S/C35H40N4O2/c1-9-22-17(4)25-13-27-19(6)24(12-11-16(3)40)33(38-27)31-21(8)35(41)32-20(7)28(39-34(31)32)15-30-23(10-2)18(5)26(37-30)14-29(22)36-25/h9,13-15,19,21,24,36-39H,1,10-12H2,2-8H3/t19-,21+,24-/m0/s1
• InChIKey: GLSJQYHYHUPNRO-LEEZEASISA-N
• XLogP: 5.58
• TPSA: 93.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

The IUPAC name of (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one (CID 90716678) is (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one.

What is the SMILES notation for (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

The canonical SMILES for (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one is C=Cc1c2[nH]c(c1C)C=C1NC(=C3c4[nH]c(c(C)c4C(=O)[C@@H]3C)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(C)=O)[C@@H]1C.

What is the InChIKey of (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

The InChIKey is GLSJQYHYHUPNRO-LEEZEASISA-N. The full InChI is InChI=1S/C35H40N4O2/c1-9-22-17(4)25-13-27-19(6)24(12-11-16(3)40)33(38-27)31-21(8)35(41)32-20(7)28(39-34(31)32)15-30-23(10-2)18(5)26(37-30)14-29(22)36-25/h9,13-15,19,21,24,36-39H,1,10-12H2,2-8H3/t19-,21+,24-/m0/s1.

What are the key properties of (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

(3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one has a molecular weight of 548.73 g/mol, XLogP of 5.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,21S,22S)-16-ethenyl-11-ethyl-3,12,17,21,26-pentamethyl-22-(3-oxobutyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one is sourced from PubChem (CID 90716678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).