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

C35H62N6O7 — CID 167027751

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

(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 167027751) has the molecular formula C35H62N6O7 and a molecular weight of 678.92 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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: (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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: 167027751
• Molecular Formula: C35H62N6O7
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.47
• IUPAC Name: (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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: CCC[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)CO[C@H](CC2CCCCC2)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C35H62N6O7/c1-6-13-27-32(44)40-30(25-16-11-8-12-17-25)34(46)38-26(19-36)31(43)39-29(23(4)42)33(45)37-21(2)20-48-28(22(3)35(47)41(27)5)18-24-14-9-7-10-15-24/h21-30,42H,6-20,36H2,1-5H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t21-,22-,23+,26+,27+,28-,29+,30+/m1/s1
• InChIKey: WMFKCXOVNXLVJQ-BRNFTKJHSA-N
• XLogP: 1.50
• TPSA: 192.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 167027751) is (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 CCC[C@H]1C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)CO[C@H](CC2CCCCC2)[C@@H](C)C(=O)N1C.

What is the InChIKey of (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 WMFKCXOVNXLVJQ-BRNFTKJHSA-N. The full InChI is InChI=1S/C35H62N6O7/c1-6-13-27-32(44)40-30(25-16-11-8-12-17-25)34(46)38-26(19-36)31(43)39-29(23(4)42)33(45)37-21(2)20-48-28(22(3)35(47)41(27)5)18-24-14-9-7-10-15-24/h21-30,42H,6-20,36H2,1-5H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t21-,22-,23+,26+,27+,28-,29+,30+/m1/s1.

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

(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 678.92 g/mol, XLogP of 1.50, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(cyclohexylmethyl)-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 167027751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).