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

C36H66N6O8 — CID 138478867

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C36H66N6O8/c1-9-11-12-13-14-15-16-17-18-28-24(6)36(49)42(8)27(19-22(3)4)33(46)40-30(23(5)10-2)35(48)39-26(20-37)32(45)41-31(25(7)43)34(47)38-21-29(44)50-28/h22-28,30-31,43H,9-21,37H2,1-8H3,(H,38,47)(H,39,48)(H,40,46)(H,41,45)/t23-,24-,25+,26+,27+,28-,30+,31+/m1/s1
InChIKeySYKOMKMDEPTUPT-UMTKSPECSA-N
MW710.96 g/mol
LogP1.91
Rot. Bonds15

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

(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478867) has the molecular formula C36H66N6O8 and a molecular weight of 710.96 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-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-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138478867
Molecular FormulaC36H66N6O8
Molecular Weight710.96 g/mol
Exact Mass710.49
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C36H66N6O8/c1-9-11-12-13-14-15-16-17-18-28-24(6)36(49)42(8)27(19-22(3)4)33(46)40-30(23(5)10-2)35(48)39-26(20-37)32(45)41-31(25(7)43)34(47)38-21-29(44)50-28/h22-28,30-31,43H,9-21,37H2,1-8H3,(H,38,47)(H,39,48)(H,40,46)(H,41,45)/t23-,24-,25+,26+,27+,28-,30+,31+/m1/s1
InChIKeySYKOMKMDEPTUPT-UMTKSPECSA-N
XLogP1.91
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 51.91
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-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-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-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-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-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478867) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-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-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-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-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is SYKOMKMDEPTUPT-UMTKSPECSA-N. The full InChI is InChI=1S/C36H66N6O8/c1-9-11-12-13-14-15-16-17-18-28-24(6)36(49)42(8)27(19-22(3)4)33(46)40-30(23(5)10-2)35(48)39-26(20-37)32(45)41-31(25(7)43)34(47)38-21-29(44)50-28/h22-28,30-31,43H,9-21,37H2,1-8H3,(H,38,47)(H,39,48)(H,40,46)(H,41,45)/t23-,24-,25+,26+,27+,28-,30+,31+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 710.96 g/mol, XLogP of 1.91, 15 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-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).