(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C39H62N6O8 — CID 138478876

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478876) has the molecular formula C39H62N6O8 and a molecular weight of 742.96 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 138478876
• Molecular Formula: C39H62N6O8
• Molecular Weight: 742.96 g/mol
• Exact Mass: 742.46
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1Cc1ccc(C)cc1
• InChI: InChI=1S/C39H62N6O8/c1-7-8-14-31-28(20-26-17-15-24(4)16-18-26)39(52)45(6)30(19-23(2)3)36(49)44-34(27-12-10-9-11-13-27)38(51)42-29(21-40)35(48)43-33(25(5)46)37(50)41-22-32(47)53-31/h15-18,23,25,27-31,33-34,46H,7-14,19-22,40H2,1-6H3,(H,41,50)(H,42,51)(H,43,48)(H,44,49)/t25-,28+,29-,30-,31+,33-,34-/m0/s1
• InChIKey: KJWFANZJEIWWRD-IJWWODOOSA-N
• XLogP: 1.63
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.96
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478876) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1Cc1ccc(C)cc1.

What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is KJWFANZJEIWWRD-IJWWODOOSA-N. The full InChI is InChI=1S/C39H62N6O8/c1-7-8-14-31-28(20-26-17-15-24(4)16-18-26)39(52)45(6)30(19-23(2)3)36(49)44-34(27-12-10-9-11-13-27)38(51)42-29(21-40)35(48)43-33(25(5)46)37(50)41-22-32(47)53-31/h15-18,23,25,27-31,33-34,46H,7-14,19-22,40H2,1-6H3,(H,41,50)(H,42,51)(H,43,48)(H,44,49)/t25-,28+,29-,30-,31+,33-,34-/m0/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 742.96 g/mol, XLogP of 1.63, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).