[(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate

C35H54N4O3 — CID 118724422

About [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate

[(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate (PubChem CID 118724422) has the molecular formula C35H54N4O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate
• PubChem CID: 118724422
• Molecular Formula: C35H54N4O3
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.42
• IUPAC Name: [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H54N4O3/c1-21(2)24-10-13-35(30(41)37-17-16-36)15-14-33(6)25(28(24)35)8-9-27-31(4)18-23-19-38-39-29(23)32(5,20-42-22(3)40)26(31)11-12-34(27,33)7/h19,24-28H,1,8-18,20,36H2,2-7H3,(H,37,41)(H,38,39)/t24-,25+,26+,27+,28+,31-,32-,33+,34+,35-/m0/s1
• InChIKey: QRLKOHKZGCQOGW-QSKQWXGQSA-N
• XLogP: 5.70
• TPSA: 110.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
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,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate?

The IUPAC name of [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate (CID 118724422) is [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate.

What is the SMILES notation for [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate?

The canonical SMILES for [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate?

The InChIKey is QRLKOHKZGCQOGW-QSKQWXGQSA-N. The full InChI is InChI=1S/C35H54N4O3/c1-21(2)24-10-13-35(30(41)37-17-16-36)15-14-33(6)25(28(24)35)8-9-27-31(4)18-23-19-38-39-29(23)32(5,20-42-22(3)40)26(31)11-12-34(27,33)7/h19,24-28H,1,8-18,20,36H2,2-7H3,(H,37,41)(H,38,39)/t24-,25+,26+,27+,28+,31-,32-,33+,34+,35-/m0/s1.

What are the key properties of [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate?

[(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate has a molecular weight of 578.84 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate is sourced from PubChem (CID 118724422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).