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

C102H184N18O24 — CID 165096038

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 165096038) has the molecular formula C102H184N18O24 and a molecular weight of 2046.70 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-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)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 165096038
• Molecular Formula: C102H184N18O24
• Molecular Weight: 2046.70 g/mol
• Exact Mass: 2045.37
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCCCCCC[C@H]1OCCNC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)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](O)CO)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@H](C2CCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C35H66N6O7.C34H60N6O9.C33H58N6O8/c1-8-10-11-12-13-14-15-16-17-29-25(6)35(47)41(7)28(20-23(3)4)33(45)40-30(24(5)9-2)34(46)38-26(21-36)32(44)39-27(22-42)31(43)37-18-19-48-29;1-6-7-8-12-15-26-21(4)34(48)40(5)24(16-20(2)3)31(45)38-28(22-13-10-9-11-14-22)33(47)37-23(17-35)30(44)39-29(25(42)19-41)32(46)36-18-27(43)49-26;1-6-8-9-13-17-25-20(3)33(46)39(5)24(14-7-2)30(43)38-28(22-15-11-10-12-16-22)32(45)36-23(18-34)29(42)37-27(21(4)40)31(44)35-19-26(41)47-25/h23-30,42H,8-22,36H2,1-7H3,(H,37,43)(H,38,46)(H,39,44)(H,40,45);20-26,28-29,41-42H,6-19,35H2,1-5H3,(H,36,46)(H,37,47)(H,38,45)(H,39,44);20-25,27-28,40H,6-19,34H2,1-5H3,(H,35,44)(H,36,45)(H,37,42)(H,38,43)/t24-,25-,26+,27+,28+,29-,30+;21-,23+,24+,25+,26-,28+,29+;20-,21+,23+,24+,25-,27+,28+/m111/s1
• InChIKey: XNFWMQPUJLENKL-MVDOAMBYSA-N
• XLogP: 2.48
• TPSA: 630.94 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.70
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-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)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 165096038) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-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)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-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)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCCCCC[C@H]1OCCNC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)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](O)CO)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@H](C2CCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C.

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

The InChIKey is XNFWMQPUJLENKL-MVDOAMBYSA-N. The full InChI is InChI=1S/C35H66N6O7.C34H60N6O9.C33H58N6O8/c1-8-10-11-12-13-14-15-16-17-29-25(6)35(47)41(7)28(20-23(3)4)33(45)40-30(24(5)9-2)34(46)38-26(21-36)32(44)39-27(22-42)31(43)37-18-19-48-29;1-6-7-8-12-15-26-21(4)34(48)40(5)24(16-20(2)3)31(45)38-28(22-13-10-9-11-14-22)33(47)37-23(17-35)30(44)39-29(25(42)19-41)32(46)36-18-27(43)49-26;1-6-8-9-13-17-25-20(3)33(46)39(5)24(14-7-2)30(43)38-28(22-15-11-10-12-16-22)32(45)36-23(18-34)29(42)37-27(21(4)40)31(44)35-19-26(41)47-25/h23-30,42H,8-22,36H2,1-7H3,(H,37,43)(H,38,46)(H,39,44)(H,40,45);20-26,28-29,41-42H,6-19,35H2,1-5H3,(H,36,46)(H,37,47)(H,38,45)(H,39,44);20-25,27-28,40H,6-19,34H2,1-5H3,(H,35,44)(H,36,45)(H,37,42)(H,38,43)/t24-,25-,26+,27+,28+,29-,30+;21-,23+,24+,25+,26-,28+,29+;20-,21+,23+,24+,25-,27+,28+/m111/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 2046.70 g/mol, XLogP of 2.48, 36 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 165096038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).