(3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

C43H73N7O8 — CID 163045727

About (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

(3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (PubChem CID 163045727) has the molecular formula C43H73N7O8 and a molecular weight of 816.10 g/mol. Its IUPAC name is (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone.

Molecular Properties

• Compound Name: (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
• PubChem CID: 163045727
• Molecular Formula: C43H73N7O8
• Molecular Weight: 816.10 g/mol
• Exact Mass: 815.55
• IUPAC Name: (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
• SMILES: C=CC(C)(C)O[C@@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC1=O
• InChI: InChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)/t24-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: RIMDKZLFKQEDBI-UJLNGZMJSA-N
• XLogP: 2.96
• TPSA: 195.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.10
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?

The IUPAC name of (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (CID 163045727) is (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone.

What is the SMILES notation for (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?

The canonical SMILES for (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone is C=CC(C)(C)O[C@@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC1=O.

What is the InChIKey of (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?

The InChIKey is RIMDKZLFKQEDBI-UJLNGZMJSA-N. The full InChI is InChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)/t24-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?

(3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone has a molecular weight of 816.10 g/mol, XLogP of 2.96, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone is sourced from PubChem (CID 163045727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).