(1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone

C39H51N7O9 — CID 59073423

About (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone

(1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone (PubChem CID 59073423) has the molecular formula C39H51N7O9 and a molecular weight of 761.88 g/mol. Its IUPAC name is (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone
• PubChem CID: 59073423
• Molecular Formula: C39H51N7O9
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.37
• IUPAC Name: (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2O[C@@H]3OC(C)(C)OC3[C@@H]2NC1=O
• InChI: InChI=1S/C39H51N7O9/c1-20(2)29-36(51)46-30-31(53-38-32(30)54-39(3,4)55-38)37(52)44-27(17-21-12-14-23(47)15-13-21)34(49)43-28(18-22-19-41-25-10-6-5-9-24(22)25)35(50)42-26(33(48)45-29)11-7-8-16-40/h5-6,9-10,12-15,19-20,26-32,38,41,47H,7-8,11,16-18,40H2,1-4H3,(H,42,50)(H,43,49)(H,44,52)(H,45,48)(H,46,51)/t26-,27-,28-,29-,30+,31-,32?,38+/m0/s1
• InChIKey: KZSKTSXXEMKWKO-YVJRITMUSA-N
• XLogP: 0.76
• TPSA: 235.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

The IUPAC name of (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone (CID 59073423) is (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone.

What is the SMILES notation for (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

The canonical SMILES for (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone is CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2O[C@@H]3OC(C)(C)OC3[C@@H]2NC1=O.

What is the InChIKey of (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

The InChIKey is KZSKTSXXEMKWKO-YVJRITMUSA-N. The full InChI is InChI=1S/C39H51N7O9/c1-20(2)29-36(51)46-30-31(53-38-32(30)54-39(3,4)55-38)37(52)44-27(17-21-12-14-23(47)15-13-21)34(49)43-28(18-22-19-41-25-10-6-5-9-24(22)25)35(50)42-26(33(48)45-29)11-7-8-16-40/h5-6,9-10,12-15,19-20,26-32,38,41,47H,7-8,11,16-18,40H2,1-4H3,(H,42,50)(H,43,49)(H,44,52)(H,45,48)(H,46,51)/t26-,27-,28-,29-,30+,31-,32?,38+/m0/s1.

What are the key properties of (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone?

(1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone has a molecular weight of 761.88 g/mol, XLogP of 0.76, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10S,13S,16S,21R)-10-(4-aminobutyl)-4-[(4-hydroxyphenyl)methyl]-7-(1H-indol-3-ylmethyl)-19,19-dimethyl-13-propan-2-yl-18,20,22-trioxa-3,6,9,12,15-pentazatricyclo[14.6.0.017,21]docosane-2,5,8,11,14-pentone is sourced from PubChem (CID 59073423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).