(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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

C34H60N6O8 — CID 138478726

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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
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]1C
InChIInChI=1S/C34H60N6O8/c1-7-8-9-13-16-26-21(4)34(47)40(6)25(17-20(2)3)31(44)39-29(23-14-11-10-12-15-23)33(46)37-24(18-35)30(43)38-28(22(5)41)32(45)36-19-27(42)48-26/h20-26,28-29,41H,7-19,35H2,1-6H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t21-,22+,24+,25+,26-,28+,29+/m1/s1
InChIKeyCBOZOQRWQXCGQJ-PVWAGKBHSA-N
MW680.89 g/mol
LogP0.88
Rot. Bonds10

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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-cyclohexyl-19-hexyl-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 138478726) has the molecular formula C34H60N6O8 and a molecular weight of 680.89 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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-cyclohexyl-19-hexyl-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 CID138478726
Molecular FormulaC34H60N6O8
Molecular Weight680.89 g/mol
Exact Mass680.45
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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
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]1C
InChIInChI=1S/C34H60N6O8/c1-7-8-9-13-16-26-21(4)34(47)40(6)25(17-20(2)3)31(44)39-29(23-14-11-10-12-15-23)33(46)37-24(18-35)30(43)38-28(22(5)41)32(45)36-19-27(42)48-26/h20-26,28-29,41H,7-19,35H2,1-6H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t21-,22+,24+,25+,26-,28+,29+/m1/s1
InChIKeyCBOZOQRWQXCGQJ-PVWAGKBHSA-N
XLogP0.88
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 50.88
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]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pepstatin
CID 5478883
Acetylpepstatin
CID 5481345
cyclo[Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle-Ser-aThr]
CID 11479333
Dihydrocyclosporin A
CID 25023708
Viscosin
CID 72937
pepstatin A(1-)
CID 24916841
Microcolin M
CID 139291861
Surfactin
CID 443592
Emericellamide A
CID 16216151
Emericellamide B
CID 16216152
Rencofilstat
CID 134812041
Globomycin
CID 115071

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]-16,18-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-19-hexyl-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 138478726) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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-cyclohexyl-19-hexyl-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-cyclohexyl-19-hexyl-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 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]1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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 CBOZOQRWQXCGQJ-PVWAGKBHSA-N. The full InChI is InChI=1S/C34H60N6O8/c1-7-8-9-13-16-26-21(4)34(47)40(6)25(17-20(2)3)31(44)39-29(23-14-11-10-12-15-23)33(46)37-24(18-35)30(43)38-28(22(5)41)32(45)36-19-27(42)48-26/h20-26,28-29,41H,7-19,35H2,1-6H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t21-,22+,24+,25+,26-,28+,29+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-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-cyclohexyl-19-hexyl-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 680.89 g/mol, XLogP of 0.88, 10 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]-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).