(6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C104H186N18O23 — CID 164976300

About (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 164976300) has the molecular formula C104H186N18O23 and a molecular weight of 2056.73 g/mol. Its IUPAC name is (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

• Compound Name: (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• PubChem CID: 164976300
• Molecular Formula: C104H186N18O23
• Molecular Weight: 2056.73 g/mol
• Exact Mass: 2055.39
• IUPAC Name: (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• SMILES: CCCCCC(C)[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]1C.CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)C([C@H](C)N)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.CCCCCC[C@H]1OC[C@@H](C)NC(=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/2C35H62N6O8.C34H62N6O7/c1-8-9-11-14-21(4)30-22(5)35(48)41(7)26(17-20(2)3)32(45)40-29(24-15-12-10-13-16-24)34(47)38-25(18-36)31(44)39-28(23(6)42)33(46)37-19-27(43)49-30;1-8-9-10-14-17-26-21(4)35(48)41(7)25(18-20(2)3)31(44)40-30(24-15-12-11-13-16-24)34(47)38-28(22(5)36)33(46)39-29(23(6)42)32(45)37-19-27(43)49-26;1-7-9-10-14-18-27-22(4)34(46)40(6)26(15-8-2)31(43)39-29(24-16-12-11-13-17-24)33(45)37-25(19-35)30(42)38-28(23(5)41)32(44)36-21(3)20-47-27/h20-26,28-30,42H,8-19,36H2,1-7H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45);20-26,28-30,42H,8-19,36H2,1-7H3,(H,37,45)(H,38,47)(H,39,46)(H,40,44);21-29,41H,7-20,35H2,1-6H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t21?,22-,23+,25+,26+,28+,29+,30-;21-,22+,23+,25+,26-,28?,29+,30+;21-,22-,23+,25+,26+,27-,28+,29+/m111/s1
• InChIKey: DVHAJARFUBHXRT-ZKDWQWLCSA-N
• XLogP: 3.90
• TPSA: 610.71 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.73
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The IUPAC name of (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 164976300) is (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

What is the SMILES notation for (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The canonical SMILES for (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCCCCC(C)[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]1C.CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)C([C@H](C)N)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.CCCCCC[C@H]1OC[C@@H](C)NC(=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,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The InChIKey is DVHAJARFUBHXRT-ZKDWQWLCSA-N. The full InChI is InChI=1S/2C35H62N6O8.C34H62N6O7/c1-8-9-11-14-21(4)30-22(5)35(48)41(7)26(17-20(2)3)32(45)40-29(24-15-12-10-13-16-24)34(47)38-25(18-36)31(44)39-28(23(6)42)33(46)37-19-27(43)49-30;1-8-9-10-14-17-26-21(4)35(48)41(7)25(18-20(2)3)31(44)40-30(24-15-12-11-13-16-24)34(47)38-28(22(5)36)33(46)39-29(23(6)42)32(45)37-19-27(43)49-26;1-7-9-10-14-18-27-22(4)34(46)40(6)26(15-8-2)31(43)39-29(24-16-12-11-13-17-24)33(45)37-25(19-35)30(42)38-28(23(5)41)32(44)36-21(3)20-47-27/h20-26,28-30,42H,8-19,36H2,1-7H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45);20-26,28-30,42H,8-19,36H2,1-7H3,(H,37,45)(H,38,47)(H,39,46)(H,40,44);21-29,41H,7-20,35H2,1-6H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t21?,22-,23+,25+,26+,28+,29+,30-;21-,22+,23+,25+,26-,28?,29+,30+;21-,22-,23+,25+,26+,27-,28+,29+/m111/s1.

What are the key properties of (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

(6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 2056.73 g/mol, XLogP of 3.90, 30 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-12-cyclohexyl-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)-12-cyclohexyl-19-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 164976300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).