[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid

C40H73N7O9 — CID 155210068

About [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid

[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (PubChem CID 155210068) has the molecular formula C40H73N7O9 and a molecular weight of 796.06 g/mol. Its IUPAC name is [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
• PubChem CID: 155210068
• Molecular Formula: C40H73N7O9
• Molecular Weight: 796.06 g/mol
• Exact Mass: 795.55
• IUPAC Name: [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
• SMILES: CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCN(C)C)NC(=O)[C@H](CNC(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C40H73N7O9/c1-9-10-11-15-19-33-28(5)39(52)47(8)32(22-26(2)3)37(50)45-34(29-17-13-12-14-18-29)38(51)43-30(23-41-40(53)54)35(48)44-31(25-55-21-16-20-46(6)7)36(49)42-27(4)24-56-33/h26-34,41H,9-25H2,1-8H3,(H,42,49)(H,43,51)(H,44,48)(H,45,50)(H,53,54)/t27-,28-,30+,31+,32+,33-,34+/m1/s1
• InChIKey: RNJNOJAWBXDHQS-OISDTPLOSA-N
• XLogP: 2.64
• TPSA: 207.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.06
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
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 [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?

The IUPAC name of [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (CID 155210068) is [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid.

What is the SMILES notation for [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?

The canonical SMILES for [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCN(C)C)NC(=O)[C@H](CNC(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.

What is the InChIKey of [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?

The InChIKey is RNJNOJAWBXDHQS-OISDTPLOSA-N. The full InChI is InChI=1S/C40H73N7O9/c1-9-10-11-15-19-33-28(5)39(52)47(8)32(22-26(2)3)37(50)45-34(29-17-13-12-14-18-29)38(51)43-30(23-41-40(53)54)35(48)44-31(25-55-21-16-20-46(6)7)36(49)42-27(4)24-56-33/h26-34,41H,9-25H2,1-8H3,(H,42,49)(H,43,51)(H,44,48)(H,45,50)(H,53,54)/t27-,28-,30+,31+,32+,33-,34+/m1/s1.

What are the key properties of [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?

[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid has a molecular weight of 796.06 g/mol, XLogP of 2.64, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is sourced from PubChem (CID 155210068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).