(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C108H189F4N19O24 — CID 164997433

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 164997433) has the molecular formula C108H189F4N19O24 and a molecular weight of 2213.80 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 164997433
• Molecular Formula: C108H189F4N19O24
• Molecular Weight: 2213.80 g/mol
• Exact Mass: 2212.41
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCC(F)(F)CC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](COCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)C(C2CCC(F)(F)CC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C38H66F2N6O8.C36H65N7O8.C34H58F2N6O8/c1-7-8-9-10-11-12-13-14-15-29-24(4)37(53)46(6)28(20-23(2)3)34(50)45-32(26-16-18-38(39,40)19-17-26)36(52)43-27(21-41)33(49)44-31(25(5)47)35(51)42-22-30(48)54-29;1-6-7-8-12-16-29-24(4)36(49)43(5)28(19-23(2)3)34(47)42-31(25-14-10-9-11-15-25)35(48)40-26(20-38)33(46)41-27(22-50-18-13-17-37)32(45)39-21-30(44)51-29;1-7-8-9-10-11-25-20(4)33(49)42(6)24(16-19(2)3)30(46)41-28(22-12-14-34(35,36)15-13-22)32(48)39-23(17-37)29(45)40-27(21(5)43)31(47)38-18-26(44)50-25/h23-29,31-32,47H,7-22,41H2,1-6H3,(H,42,51)(H,43,52)(H,44,49)(H,45,50);23-29,31H,6-22,37-38H2,1-5H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47);19-25,27-28,43H,7-18,37H2,1-6H3,(H,38,47)(H,39,48)(H,40,45)(H,41,46)/t24-,25+,27+,28+,29-,31+,32+;24-,26+,27+,28+,29-,31+;20-,21+,23+,24+,25-,27+,28?/m111/s1
• InChIKey: HTDVPUMQQOBHJS-IHWPIVDSSA-N
• XLogP: 4.68
• TPSA: 642.80 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.80
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 164997433) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCC(F)(F)CC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](COCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)C(C2CCC(F)(F)CC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.

What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is HTDVPUMQQOBHJS-IHWPIVDSSA-N. The full InChI is InChI=1S/C38H66F2N6O8.C36H65N7O8.C34H58F2N6O8/c1-7-8-9-10-11-12-13-14-15-29-24(4)37(53)46(6)28(20-23(2)3)34(50)45-32(26-16-18-38(39,40)19-17-26)36(52)43-27(21-41)33(49)44-31(25(5)47)35(51)42-22-30(48)54-29;1-6-7-8-12-16-29-24(4)36(49)43(5)28(19-23(2)3)34(47)42-31(25-14-10-9-11-15-25)35(48)40-26(20-38)33(46)41-27(22-50-18-13-17-37)32(45)39-21-30(44)51-29;1-7-8-9-10-11-25-20(4)33(49)42(6)24(16-19(2)3)30(46)41-28(22-12-14-34(35,36)15-13-22)32(48)39-23(17-37)29(45)40-27(21(5)43)31(47)38-18-26(44)50-25/h23-29,31-32,47H,7-22,41H2,1-6H3,(H,42,51)(H,43,52)(H,44,49)(H,45,50);23-29,31H,6-22,37-38H2,1-5H3,(H,39,45)(H,40,48)(H,41,46)(H,42,47);19-25,27-28,43H,7-18,37H2,1-6H3,(H,38,47)(H,39,48)(H,40,45)(H,41,46)/t24-,25+,27+,28+,29-,31+,32+;24-,26+,27+,28+,29-,31+;20-,21+,23+,24+,25-,27+,28?/m111/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-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)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 2213.80 g/mol, XLogP of 4.68, 38 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-16,18-dimethyl-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-decyl-12-(4,4-difluorocyclohexyl)-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone;(6S,9S,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 164997433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).