(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(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 155209941

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(1-hydroxyethyl)-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(C)O)C(=O)NCC(=O)O[C@H](CCC(C)(C)C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C34H60N6O8/c1-19(2)16-24-30(44)39-28(22-12-10-9-11-13-22)32(46)37-23(17-35)29(43)38-27(21(4)41)31(45)36-18-26(42)48-25(14-15-34(5,6)7)20(3)33(47)40(24)8/h19-25,27-28,41H,9-18,35H2,1-8H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t20-,21?,23+,24+,25-,27+,28+/m1/s1
InChIKeyNFLAASAXOCRZOF-IVWDOYFBSA-N
MW680.89 g/mol
LogP0.74
Rot. Bonds7

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(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-(3,3-dimethylbutyl)-6-(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 155209941) 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-(3,3-dimethylbutyl)-6-(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-(3,3-dimethylbutyl)-6-(1-hydroxyethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID155209941
Molecular FormulaC34H60N6O8
Molecular Weight680.89 g/mol
Exact Mass680.45
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(1-hydroxyethyl)-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(C)O)C(=O)NCC(=O)O[C@H](CCC(C)(C)C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C34H60N6O8/c1-19(2)16-24-30(44)39-28(22-12-10-9-11-13-22)32(46)37-23(17-35)29(43)38-27(21(4)41)31(45)36-18-26(42)48-25(14-15-34(5,6)7)20(3)33(47)40(24)8/h19-25,27-28,41H,9-18,35H2,1-8H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t20-,21?,23+,24+,25-,27+,28+/m1/s1
InChIKeyNFLAASAXOCRZOF-IVWDOYFBSA-N
XLogP0.74
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(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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Related Compounds

(6S,9S,12S,15S,18R,19R)-12-cyclopentyl-19-decyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155628362
(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;(3S,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-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
CID 165042229
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155210155
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-[[(1R,5S)-3-bicyclo[3.2.1]octanyl]methyl]-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155210094
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-(2-bicyclo[2.2.2]octanylmethyl)-12-cycloheptyl-6-(1-hydroxyethyl)-16,18-dimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155210045
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-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)-19-decyl-12-(4,4-difluorocyclohexyl)-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,15S,18R,19R)-9-(aminomethyl)-12-(4,4-difluorocyclohexyl)-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 164997433
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-19-butyl-12-cyclohexyl-6-[(1S)-1-hydroxyethyl]-16-methyl-18-[(4-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 138478876
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-decyl-6-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone;(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[(1R)-1,2-dihydroxyethyl]-19-hexyl-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-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 165096038
(6S,12S,15S,18R,19R)-9-[(1S)-1-aminoethyl]-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-heptan-2-yl-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;(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 164976300
(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
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-[(1S)-1-hydroxyethyl]-18-[(4-methoxyphenyl)methyl]-16-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 138479082
(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-6-(1-hydroxyethyl)-16-methyl-18-[(3-methylphenyl)methyl]-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155209843

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(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-(3,3-dimethylbutyl)-6-(1-hydroxyethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 155209941) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(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-(3,3-dimethylbutyl)-6-(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-(3,3-dimethylbutyl)-6-(1-hydroxyethyl)-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(C)O)C(=O)NCC(=O)O[C@H](CCC(C)(C)C)[C@@H](C)C(=O)N1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(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 NFLAASAXOCRZOF-IVWDOYFBSA-N. The full InChI is InChI=1S/C34H60N6O8/c1-19(2)16-24-30(44)39-28(22-12-10-9-11-13-22)32(46)37-23(17-35)29(43)38-27(21(4)41)31(45)36-18-26(42)48-25(14-15-34(5,6)7)20(3)33(47)40(24)8/h19-25,27-28,41H,9-18,35H2,1-8H3,(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t20-,21?,23+,24+,25-,27+,28+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(3,3-dimethylbutyl)-6-(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-(3,3-dimethylbutyl)-6-(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 0.74, 7 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-(3,3-dimethylbutyl)-6-(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 155209941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).