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

C42H71N7O8 — CID 163007455

About (3S,6S,9R,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (PubChem CID 163007455) has the molecular formula C42H71N7O8 and a molecular weight of 802.07 g/mol. Its IUPAC name is (3S,6S,9R,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
• PubChem CID: 163007455
• Molecular Formula: C42H71N7O8
• Molecular Weight: 802.07 g/mol
• Exact Mass: 801.54
• IUPAC Name: (3S,6S,9R,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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(C)C)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/C42H71N7O8/c1-13-24(7)31-38(53)45-32(25(8)14-2)40(55)48-21-17-19-28(48)35(50)43-30(23(5)6)37(52)47-34(27(10)57-42(11,12)16-4)39(54)46-33(26(9)15-3)41(56)49-22-18-20-29(49)36(51)44-31/h16,23-34H,4,13-15,17-22H2,1-3,5-12H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-/m0/s1
• InChIKey: VQSXQFYRJRZCOR-MGULLJFWSA-N
• XLogP: 2.57
• TPSA: 195.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.07
LogP ≤ 5	2.57
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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (CID 163007455) is (3S,6S,9R,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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(C)C)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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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 VQSXQFYRJRZCOR-MGULLJFWSA-N. The full InChI is InChI=1S/C42H71N7O8/c1-13-24(7)31-38(53)45-32(25(8)14-2)40(55)48-21-17-19-28(48)35(50)43-30(23(5)6)37(52)47-34(27(10)57-42(11,12)16-4)39(54)46-33(26(9)15-3)41(56)49-22-18-20-29(49)36(51)44-31/h16,23-34H,4,13-15,17-22H2,1-3,5-12H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (3S,6S,9R,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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 802.07 g/mol, XLogP of 2.57, 11 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)-6-[(2S)-butan-2-yl]-3,15-bis[(2R)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-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 163007455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).