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

C59H107N7O11 — CID 70683910

IUPAC(3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-6,19-di(propan-2-yl)-13-tricosyl-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
SMILESCCCCCCCCCCCCCCCCCCCCCCC[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
InChIInChI=1S/C59H107N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-45-38-47(68)61-51(43(9)67)57(73)63-48(39(3)4)54(70)60-42(8)58(74)66-37-34-36-46(66)53(69)64-50(41(7)13-2)56(72)62-49(40(5)6)55(71)65-52(44(10)76-11)59(75)77-45/h39-46,48-52,67H,12-38H2,1-11H3,(H,60,70)(H,61,68)(H,62,72)(H,63,73)(H,64,69)(H,65,71)/t41-,42-,43-,44+,45+,46+,48-,49-,50+,51+,52-/m0/s1
InChIKeyAZLHFAKIYLIXEW-ZAVQFOMWSA-N
MW1090.54 g/mol
LogP7.60
Rot. Bonds29

About (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-6,19-di(propan-2-yl)-13-tricosyl-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-6,19-di(propan-2-yl)-13-tricosyl-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 70683910) has the molecular formula C59H107N7O11 and a molecular weight of 1090.54 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-6,19-di(propan-2-yl)-13-tricosyl-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-6,19-di(propan-2-yl)-13-tricosyl-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
PubChem CID70683910
Molecular FormulaC59H107N7O11
Molecular Weight1090.54 g/mol
Exact Mass1089.80
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-6,19-di(propan-2-yl)-13-tricosyl-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone
SMILESCCCCCCCCCCCCCCCCCCCCCCC[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
InChIInChI=1S/C59H107N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-45-38-47(68)61-51(43(9)67)57(73)63-48(39(3)4)54(70)60-42(8)58(74)66-37-34-36-46(66)53(69)64-50(41(7)13-2)56(72)62-49(40(5)6)55(71)65-52(44(10)76-11)59(75)77-45/h39-46,48-52,67H,12-38H2,1-11H3,(H,60,70)(H,61,68)(H,62,72)(H,63,73)(H,64,69)(H,65,71)/t41-,42-,43-,44+,45+,46+,48-,49-,50+,51+,52-/m0/s1
InChIKeyAZLHFAKIYLIXEW-ZAVQFOMWSA-N
XLogP7.60
TPSA250.67 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.54
LogP ≤ 57.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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-6,19-di(propan-2-yl)-13-tricosyl-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-6,19-di(propan-2-yl)-13-tricosyl-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone (CID 70683910) is (3S,6S,9R,13R,16S,19S,22R,25R)-22-[(2S)-butan-2-yl]-9-[(1S)-1-hydroxyethyl]-16-[(1R)-1-methoxyethyl]-3-methyl-6,19-di(propan-2-yl)-13-tricosyl-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-6,19-di(propan-2-yl)-13-tricosyl-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-6,19-di(propan-2-yl)-13-tricosyl-14-oxa-1,4,7,10,17,20,23-heptazabicyclo[23.3.0]octacosane-2,5,8,11,15,18,21,24-octone is CCCCCCCCCCCCCCCCCCCCCCC[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-6,19-di(propan-2-yl)-13-tricosyl-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 AZLHFAKIYLIXEW-ZAVQFOMWSA-N. The full InChI is InChI=1S/C59H107N7O11/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-45-38-47(68)61-51(43(9)67)57(73)63-48(39(3)4)54(70)60-42(8)58(74)66-37-34-36-46(66)53(69)64-50(41(7)13-2)56(72)62-49(40(5)6)55(71)65-52(44(10)76-11)59(75)77-45/h39-46,48-52,67H,12-38H2,1-11H3,(H,60,70)(H,61,68)(H,62,72)(H,63,73)(H,64,69)(H,65,71)/t41-,42-,43-,44+,45+,46+,48-,49-,50+,51+,52-/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-6,19-di(propan-2-yl)-13-tricosyl-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-6,19-di(propan-2-yl)-13-tricosyl-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 1090.54 g/mol, XLogP of 7.60, 29 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-6,19-di(propan-2-yl)-13-tricosyl-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 70683910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).