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

C47H59N9O7S — CID 11962273

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

(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 11962273) has the molecular formula C47H59N9O7S and a molecular weight of 894.11 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 11962273
• Molecular Formula: C47H59N9O7S
• Molecular Weight: 894.11 g/mol
• Exact Mass: 893.43
• IUPAC Name: (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C47H59N9O7S/c1-28(57)41-46(62)52-37(20-22-64-3)47(63)56(2)40(23-29-13-5-4-6-14-29)45(61)54-39(25-31-27-50-35-18-10-8-16-33(31)35)44(60)53-38(24-30-26-49-34-17-9-7-15-32(30)34)43(59)51-36(42(58)55-41)19-11-12-21-48/h4-10,13-18,26-28,36-41,49-50,57H,11-12,19-25,48H2,1-3H3,(H,51,59)(H,52,62)(H,53,60)(H,54,61)(H,55,58)/t28-,36+,37+,38-,39+,40+,41+/m1/s1
• InChIKey: BHNAKJYOGMEEAL-UVNMLMKLSA-N
• XLogP: 2.20
• TPSA: 243.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.11
LogP ≤ 5	2.20
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,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 11962273) is (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

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

The canonical SMILES for (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O.

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

The InChIKey is BHNAKJYOGMEEAL-UVNMLMKLSA-N. The full InChI is InChI=1S/C47H59N9O7S/c1-28(57)41-46(62)52-37(20-22-64-3)47(63)56(2)40(23-29-13-5-4-6-14-29)45(61)54-39(25-31-27-50-35-18-10-8-16-33(31)35)44(60)53-38(24-30-26-49-34-17-9-7-15-32(30)34)43(59)51-36(42(58)55-41)19-11-12-21-48/h4-10,13-18,26-28,36-41,49-50,57H,11-12,19-25,48H2,1-3H3,(H,51,59)(H,52,62)(H,53,60)(H,54,61)(H,55,58)/t28-,36+,37+,38-,39+,40+,41+/m1/s1.

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

(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 894.11 g/mol, XLogP of 2.20, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 11962273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).