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

C37H66N6O9 — CID 138478920

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[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)NCC(=O)O[C@H](CCCCCCC(C)(C)O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C37H66N6O9/c1-22(2)19-27-33(47)42-31(25-15-11-10-12-16-25)35(49)40-26(20-38)32(46)41-30(24(4)44)34(48)39-21-29(45)52-28(23(3)36(50)43(27)7)17-13-8-9-14-18-37(5,6)51/h22-28,30-31,44,51H,8-21,38H2,1-7H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)/t23-,24+,26+,27+,28-,30+,31+/m1/s1
InChIKeyYSVKYMAEVMXVMX-UOYGMACOSA-N
MW738.97 g/mol
LogP1.02
Rot. Bonds12

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478920) has the molecular formula C37H66N6O9 and a molecular weight of 738.97 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138478920
Molecular FormulaC37H66N6O9
Molecular Weight738.97 g/mol
Exact Mass738.49
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC(C)C[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)NCC(=O)O[C@H](CCCCCCC(C)(C)O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C37H66N6O9/c1-22(2)19-27-33(47)42-31(25-15-11-10-12-16-25)35(49)40-26(20-38)32(46)41-30(24(4)44)34(48)39-21-29(45)52-28(23(3)36(50)43(27)7)17-13-8-9-14-18-37(5,6)51/h22-28,30-31,44,51H,8-21,38H2,1-7H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)/t23-,24+,26+,27+,28-,30+,31+/m1/s1
InChIKeyYSVKYMAEVMXVMX-UOYGMACOSA-N
XLogP1.02
TPSA229.49 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 51.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478920) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CC(C)C[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)NCC(=O)O[C@H](CCCCCCC(C)(C)O)[C@@H](C)C(=O)N1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is YSVKYMAEVMXVMX-UOYGMACOSA-N. The full InChI is InChI=1S/C37H66N6O9/c1-22(2)19-27-33(47)42-31(25-15-11-10-12-16-25)35(49)40-26(20-38)32(46)41-30(24(4)44)34(48)39-21-29(45)52-28(23(3)36(50)43(27)7)17-13-8-9-14-18-37(5,6)51/h22-28,30-31,44,51H,8-21,38H2,1-7H3,(H,39,48)(H,40,49)(H,41,46)(H,42,47)/t23-,24+,26+,27+,28-,30+,31+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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 738.97 g/mol, XLogP of 1.02, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-19-(7-hydroxy-7-methyloctyl)-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 138478920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).