(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C56H80N12O10 — CID 10463864

About (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 10463864) has the molecular formula C56H80N12O10 and a molecular weight of 1081.33 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 10463864
• Molecular Formula: C56H80N12O10
• Molecular Weight: 1081.33 g/mol
• Exact Mass: 1080.61
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C56H80N12O10/c1-34(2)28-44-52(74)65-45(29-35-14-4-3-5-15-35)53(75)66-46(30-36-21-23-38(70)24-22-36)54(76)67-47(31-37-32-60-40-17-7-6-16-39(37)40)55(77)68-48(33-69)56(78)63-42(19-9-12-26-58)50(72)61-41(18-8-11-25-57)49(71)62-43(51(73)64-44)20-10-13-27-59/h3-7,14-17,21-24,32,34,41-48,60,69-70H,8-13,18-20,25-31,33,57-59H2,1-2H3,(H,61,72)(H,62,71)(H,63,78)(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,77)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: KSSMDTRKCLDAKI-VTWSTLNFSA-N
• XLogP: 0.22
• TPSA: 367.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.33
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 10463864) is (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is KSSMDTRKCLDAKI-VTWSTLNFSA-N. The full InChI is InChI=1S/C56H80N12O10/c1-34(2)28-44-52(74)65-45(29-35-14-4-3-5-15-35)53(75)66-46(30-36-21-23-38(70)24-22-36)54(76)67-47(31-37-32-60-40-17-7-6-16-39(37)40)55(77)68-48(33-69)56(78)63-42(19-9-12-26-58)50(72)61-41(18-8-11-25-57)49(71)62-43(51(73)64-44)20-10-13-27-59/h3-7,14-17,21-24,32,34,41-48,60,69-70H,8-13,18-20,25-31,33,57-59H2,1-2H3,(H,61,72)(H,62,71)(H,63,78)(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,77)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1081.33 g/mol, XLogP of 0.22, 21 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 10463864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).