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

C35H64N6O7 — CID 162676085

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

(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (PubChem CID 162676085) has the molecular formula C35H64N6O7 and a molecular weight of 680.93 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
• PubChem CID: 162676085
• Molecular Formula: C35H64N6O7
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.48
• IUPAC Name: (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-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]([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
• InChI: InChI=1S/C35H64N6O7/c1-8-9-10-14-17-28-23(5)35(47)41(7)27(18-21(2)3)32(44)40-30(25-15-12-11-13-16-25)34(46)38-26(19-36)31(43)39-29(24(6)42)33(45)37-22(4)20-48-28/h21-30,42H,8-20,36H2,1-7H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t22-,23+,24-,26-,27-,28+,29-,30-/m0/s1
• InChIKey: KORAMNRWHNFXJD-YVZOLMSKSA-N
• XLogP: 1.74
• TPSA: 192.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone (CID 162676085) is (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone.

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

The canonical SMILES for (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-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]([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.

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

The InChIKey is KORAMNRWHNFXJD-YVZOLMSKSA-N. The full InChI is InChI=1S/C35H64N6O7/c1-8-9-10-14-17-28-23(5)35(47)41(7)27(18-21(2)3)32(44)40-30(25-15-12-11-13-16-25)34(46)38-26(19-36)31(43)39-29(24(6)42)33(45)37-22(4)20-48-28/h21-30,42H,8-20,36H2,1-7H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t22-,23+,24-,26-,27-,28+,29-,30-/m0/s1.

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

(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone has a molecular weight of 680.93 g/mol, XLogP of 1.74, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone is sourced from PubChem (CID 162676085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).