3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide

C45H73N7O11 — CID 171337311

About 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide

3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide (PubChem CID 171337311) has the molecular formula C45H73N7O11 and a molecular weight of 888.12 g/mol. Its IUPAC name is 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
• PubChem CID: 171337311
• Molecular Formula: C45H73N7O11
• Molecular Weight: 888.12 g/mol
• Exact Mass: 887.54
• IUPAC Name: 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
• SMILES: CCCCCCCCCC[C@@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)O1
• InChI: InChI=1S/C45H73N7O11/c1-8-9-10-11-12-13-14-15-16-27(4)36-25-38(56)52-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(21-22-37(46)55)42(59)50-34(24-31-17-19-32(54)20-18-31)43(60)51-35(23-26(2)3)45(62)63-36/h17-20,26-30,33-36,39,53-54H,8-16,21-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,60)(H,52,56)/t27-,28+,29-,30-,33+,34-,35+,36+,39-/m1/s1
• InChIKey: SFSVEGYBMXFUOI-GLUHNORLSA-N
• XLogP: 2.06
• TPSA: 284.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.12
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

The IUPAC name of 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide (CID 171337311) is 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide.

What is the SMILES notation for 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

The canonical SMILES for 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide is CCCCCCCCCC[C@@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)O1.

What is the InChIKey of 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

The InChIKey is SFSVEGYBMXFUOI-GLUHNORLSA-N. The full InChI is InChI=1S/C45H73N7O11/c1-8-9-10-11-12-13-14-15-16-27(4)36-25-38(56)52-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(21-22-37(46)55)42(59)50-34(24-31-17-19-32(54)20-18-31)43(60)51-35(23-26(2)3)45(62)63-36/h17-20,26-30,33-36,39,53-54H,8-16,21-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,60)(H,52,56)/t27-,28+,29-,30-,33+,34-,35+,36+,39-/m1/s1.

What are the key properties of 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide?

3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide has a molecular weight of 888.12 g/mol, XLogP of 2.06, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide is sourced from PubChem (CID 171337311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).