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

C35H59F3N6O8 — CID 138478695

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCC[C@H]1OC(=O)CNC(=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]1CC(F)(F)F
InChIInChI=1S/C35H59F3N6O8/c1-6-7-8-12-15-26-23(17-35(36,37)38)34(51)44(5)25(16-20(2)3)31(48)43-29(22-13-10-9-11-14-22)33(50)41-24(18-39)30(47)42-28(21(4)45)32(49)40-19-27(46)52-26/h20-26,28-29,45H,6-19,39H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,43,48)/t21-,23+,24-,25-,26+,28-,29-/m0/s1
InChIKeyWMMXTUVKOFRLPO-CXSLMXTOSA-N
MW748.88 g/mol
LogP1.81
Rot. Bonds11

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

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478695) has the molecular formula C35H59F3N6O8 and a molecular weight of 748.88 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138478695
Molecular FormulaC35H59F3N6O8
Molecular Weight748.88 g/mol
Exact Mass748.43
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCC[C@H]1OC(=O)CNC(=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]1CC(F)(F)F
InChIInChI=1S/C35H59F3N6O8/c1-6-7-8-12-15-26-23(17-35(36,37)38)34(51)44(5)25(16-20(2)3)31(48)43-29(22-13-10-9-11-14-22)33(50)41-24(18-39)30(47)42-28(21(4)45)32(49)40-19-27(46)52-26/h20-26,28-29,45H,6-19,39H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,43,48)/t21-,23+,24-,25-,26+,28-,29-/m0/s1
InChIKeyWMMXTUVKOFRLPO-CXSLMXTOSA-N
XLogP1.81
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478695) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCC[C@H]1OC(=O)CNC(=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]1CC(F)(F)F.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is WMMXTUVKOFRLPO-CXSLMXTOSA-N. The full InChI is InChI=1S/C35H59F3N6O8/c1-6-7-8-12-15-26-23(17-35(36,37)38)34(51)44(5)25(16-20(2)3)31(48)43-29(22-13-10-9-11-14-22)33(50)41-24(18-39)30(47)42-28(21(4)45)32(49)40-19-27(46)52-26/h20-26,28-29,45H,6-19,39H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,43,48)/t21-,23+,24-,25-,26+,28-,29-/m0/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 748.88 g/mol, XLogP of 1.81, 11 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)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-15-(2-methylpropyl)-18-(2,2,2-trifluoroethyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).