(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

C40H73N7O7 — CID 167027317

About (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone

(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 167027317) has the molecular formula C40H73N7O7 and a molecular weight of 764.07 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• PubChem CID: 167027317
• Molecular Formula: C40H73N7O7
• Molecular Weight: 764.07 g/mol
• Exact Mass: 763.56
• IUPAC Name: (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• SMILES: CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COC2CC(CN)C2)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCCC)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C40H73N7O7/c1-6-8-10-15-19-34-27(4)40(52)47(5)33(18-9-7-2)38(50)46-35(29-16-13-11-12-14-17-29)39(51)44-31(23-42)36(48)45-32(37(49)43-26(3)24-54-34)25-53-30-20-28(21-30)22-41/h26-35H,6-25,41-42H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t26-,27-,28?,30?,31+,32+,33+,34-,35+/m1/s1
• InChIKey: HTGBNSACOWSVML-JDCZSKOQSA-N
• XLogP: 2.65
• TPSA: 207.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.07
LogP ≤ 5	2.65
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)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 167027317) is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

What is the SMILES notation for (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The canonical SMILES for (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COC2CC(CN)C2)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCCC)N(C)C(=O)[C@@H]1C.

What is the InChIKey of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

The InChIKey is HTGBNSACOWSVML-JDCZSKOQSA-N. The full InChI is InChI=1S/C40H73N7O7/c1-6-8-10-15-19-34-27(4)40(52)47(5)33(18-9-7-2)38(50)46-35(29-16-13-11-12-14-17-29)39(51)44-31(23-42)36(48)45-32(37(49)43-26(3)24-54-34)25-53-30-20-28(21-30)22-41/h26-35H,6-25,41-42H2,1-5H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)/t26-,27-,28?,30?,31+,32+,33+,34-,35+/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone?

(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 764.07 g/mol, XLogP of 2.65, 14 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)-9-(aminomethyl)-6-[[3-(aminomethyl)cyclobutyl]oxymethyl]-15-butyl-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 167027317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).