3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide

C69H114N14O19 — CID 102259184

About 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide

3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide (PubChem CID 102259184) has the molecular formula C69H114N14O19 and a molecular weight of 1443.75 g/mol. Its IUPAC name is 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide
• PubChem CID: 102259184
• Molecular Formula: C69H114N14O19
• Molecular Weight: 1443.75 g/mol
• Exact Mass: 1442.84
• IUPAC Name: 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide
• SMILES: CCCCCCCC1CC(=O)NC(C(O)C(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)C(C)C)C(=O)N1
• InChI: InChI=1S/C69H114N14O19/c1-13-15-16-17-21-25-42-34-49(88)77-54(57(90)58(71)91)66(99)74-44(27-28-48(70)87)68(101)82(12)55(38(9)14-2)67(100)80-52(40(11)86)69(102)83-30-22-26-47(83)62(95)76-46(33-41-23-19-18-20-24-41)61(94)79-51(39(10)85)64(97)78-50(36(5)6)63(96)73-43(29-31-84)59(92)75-45(32-35(3)4)60(93)81-53(65(98)72-42)56(89)37(7)8/h18-20,23-24,35-40,42-47,50-57,84-86,89-90H,13-17,21-22,25-34H2,1-12H3,(H2,70,87)(H2,71,91)(H,72,98)(H,73,96)(H,74,99)(H,75,92)(H,76,95)(H,77,88)(H,78,97)(H,79,94)(H,80,100)(H,81,93)/t38-,39+,40+,42?,43-,44-,45-,46-,47-,50-,51-,52-,53?,54?,55-,56?,57?/m0/s1
• InChIKey: GFERYSXYAKFNBS-IJJSKVHHSA-N
• XLogP: -3.32
• TPSA: 518.95 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.75
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide?

The IUPAC name of 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide (CID 102259184) is 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide.

What is the SMILES notation for 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide?

The canonical SMILES for 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide is CCCCCCCC1CC(=O)NC(C(O)C(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C(O)C(C)C)C(=O)N1.

What is the InChIKey of 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide?

The InChIKey is GFERYSXYAKFNBS-IJJSKVHHSA-N. The full InChI is InChI=1S/C69H114N14O19/c1-13-15-16-17-21-25-42-34-49(88)77-54(57(90)58(71)91)66(99)74-44(27-28-48(70)87)68(101)82(12)55(38(9)14-2)67(100)80-52(40(11)86)69(102)83-30-22-26-47(83)62(95)76-46(33-41-23-19-18-20-24-41)61(94)79-51(39(10)85)64(97)78-50(36(5)6)63(96)73-43(29-31-84)59(92)75-45(32-35(3)4)60(93)81-53(65(98)72-42)56(89)37(7)8/h18-20,23-24,35-40,42-47,50-57,84-86,89-90H,13-17,21-22,25-34H2,1-12H3,(H2,70,87)(H2,71,91)(H,72,98)(H,73,96)(H,74,99)(H,75,92)(H,76,95)(H,77,88)(H,78,97)(H,79,94)(H,80,100)(H,81,93)/t38-,39+,40+,42?,43-,44-,45-,46-,47-,50-,51-,52-,53?,54?,55-,56?,57?/m0/s1.

What are the key properties of 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide?

3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide has a molecular weight of 1443.75 g/mol, XLogP of -3.32, 24 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,22S,25S,28S,31S,34S,37S)-12-(2-amino-1-hydroxy-2-oxoethyl)-34-benzyl-6-[(2S)-butan-2-yl]-16-heptyl-3,31-bis[(1R)-1-hydroxyethyl]-25-(2-hydroxyethyl)-19-(1-hydroxy-2-methylpropyl)-7-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33,36-dodecaoxo-28-propan-2-yl-1,4,7,10,13,17,20,23,26,29,32,35-dodecazabicyclo[35.3.0]tetracontan-9-yl]propanamide is sourced from PubChem (CID 102259184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).