(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C37H62N6O8 — CID 155210094

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 155210094) has the molecular formula C37H62N6O8 and a molecular weight of 718.94 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 155210094
• Molecular Formula: C37H62N6O8
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.46
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCC[C@H]1C(=O)N[C@@H](C2CCCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](C(C)O)C(=O)NCC(=O)O[C@H](CC2C[C@H]3CC[C@@H](C2)C3)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C37H62N6O8/c1-5-10-28-34(47)42-32(26-11-8-6-7-9-12-26)36(49)40-27(19-38)33(46)41-31(22(3)44)35(48)39-20-30(45)51-29(21(2)37(50)43(28)4)18-25-16-23-13-14-24(15-23)17-25/h21-29,31-32,44H,5-20,38H2,1-4H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)/t21-,22?,23-,24+,25?,27+,28+,29-,31+,32+/m1/s1
• InChIKey: SQTWECOCJLOGRB-CUWSMPHCSA-N
• XLogP: 1.27
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 155210094) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCC[C@H]1C(=O)N[C@@H](C2CCCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H](C(C)O)C(=O)NCC(=O)O[C@H](CC2C[C@H]3CC[C@@H](C2)C3)[C@@H](C)C(=O)N1C.

What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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 SQTWECOCJLOGRB-CUWSMPHCSA-N. The full InChI is InChI=1S/C37H62N6O8/c1-5-10-28-34(47)42-32(26-11-8-6-7-9-12-26)36(49)40-27(19-38)33(46)41-31(22(3)44)35(48)39-20-30(45)51-29(21(2)37(50)43(28)4)18-25-16-23-13-14-24(15-23)17-25/h21-29,31-32,44H,5-20,38H2,1-4H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)/t21-,22?,23-,24+,25?,27+,28+,29-,31+,32+/m1/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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 718.94 g/mol, XLogP of 1.27, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(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 155210094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).