(3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone

C61H109N7O11 — CID 70681799

About (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone

(3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone (PubChem CID 70681799) has the molecular formula C61H109N7O11 and a molecular weight of 1116.58 g/mol. Its IUPAC name is (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone.

Molecular Properties

• Compound Name: (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
• PubChem CID: 70681799
• Molecular Formula: C61H109N7O11
• Molecular Weight: 1116.58 g/mol
• Exact Mass: 1115.82
• IUPAC Name: (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)O1
• InChI: InChI=1S/C61H109N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-47-40-49(70)63-53(45(9)69)59(75)65-50(41(3)4)56(72)62-44(8)60(76)68-39-36-38-48(68)55(71)66-52(43(7)13-2)58(74)64-51(42(5)6)57(73)67-54(46(10)78-11)61(77)79-47/h20-21,41-48,50-54,69H,12-19,22-40H2,1-11H3,(H,62,72)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,73)/b21-20-/t43-,44-,45-,46+,47+,48+,50-,51-,52+,53+,54-/m0/s1
• InChIKey: FDSYBTTXIDEREA-CDRHRPJNSA-N
• XLogP: 8.15
• TPSA: 250.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.58
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

The IUPAC name of (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone (CID 70681799) is (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone.

What is the SMILES notation for (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

The canonical SMILES for (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone is CCCCCCCC/C=C\CCCCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)O1.

What is the InChIKey of (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

The InChIKey is FDSYBTTXIDEREA-CDRHRPJNSA-N. The full InChI is InChI=1S/C61H109N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-47-40-49(70)63-53(45(9)69)59(75)65-50(41(3)4)56(72)62-44(8)60(76)68-39-36-38-48(68)55(71)66-52(43(7)13-2)58(74)64-51(42(5)6)57(73)67-54(46(10)78-11)61(77)79-47/h20-21,41-48,50-54,69H,12-19,22-40H2,1-11H3,(H,62,72)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,73)/b21-20-/t43-,44-,45-,46+,47+,48+,50-,51-,52+,53+,54-/m0/s1.

What are the key properties of (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone?

(3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone has a molecular weight of 1116.58 g/mol, XLogP of 8.15, 30 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-13-[(Z)-pentacos-16-enyl]-6,19-di(propan-2-yl)-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone is sourced from PubChem (CID 70681799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).