(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C44H54N8O8 — CID 70692642

About (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 70692642) has the molecular formula C44H54N8O8 and a molecular weight of 822.96 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• PubChem CID: 70692642
• Molecular Formula: C44H54N8O8
• Molecular Weight: 822.96 g/mol
• Exact Mass: 822.41
• IUPAC Name: (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C44H54N8O8/c1-26(53)38-43(59)47-33(14-7-8-20-45)39(55)48-35(24-29-25-46-32-13-6-5-12-31(29)32)40(56)50-36(23-28-16-18-30(54)19-17-28)44(60)52-21-9-15-37(52)42(58)49-34(41(57)51-38)22-27-10-3-2-4-11-27/h2-6,10-13,16-19,25-26,33-38,46,53-54H,7-9,14-15,20-24,45H2,1H3,(H,47,59)(H,48,55)(H,49,58)(H,50,56)(H,51,57)/t26-,33+,34+,35-,36+,37+,38+/m1/s1
• InChIKey: JVHHRGNQHDEURZ-RXYCCRQDSA-N
• XLogP: 0.84
• TPSA: 248.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.96
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The IUPAC name of (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 70692642) is (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

The InChIKey is JVHHRGNQHDEURZ-RXYCCRQDSA-N. The full InChI is InChI=1S/C44H54N8O8/c1-26(53)38-43(59)47-33(14-7-8-20-45)39(55)48-35(24-29-25-46-32-13-6-5-12-31(29)32)40(56)50-36(23-28-16-18-30(54)19-17-28)44(60)52-21-9-15-37(52)42(58)49-34(41(57)51-38)22-27-10-3-2-4-11-27/h2-6,10-13,16-19,25-26,33-38,46,53-54H,7-9,14-15,20-24,45H2,1H3,(H,47,59)(H,48,55)(H,49,58)(H,50,56)(H,51,57)/t26-,33+,34+,35-,36+,37+,38+/m1/s1.

What are the key properties of (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?

(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 822.96 g/mol, XLogP of 0.84, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 70692642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).