(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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

C34H62N6O8 — CID 138478721

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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
SMILESCCCC(C)(C)CC[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/C34H62N6O8/c1-11-14-34(8,9)15-13-25-21(6)33(47)40(10)24(16-19(3)4)30(44)38-27(20(5)12-2)32(46)37-23(17-35)29(43)39-28(22(7)41)31(45)36-18-26(42)48-25/h19-25,27-28,41H,11-18,35H2,1-10H3,(H,36,45)(H,37,46)(H,38,44)(H,39,43)/t20-,21-,22+,23+,24+,25-,27+,28+/m1/s1
InChIKeyIOLWKIJLAGURBZ-QBLNMURCSA-N
MW682.90 g/mol
LogP0.98
Rot. Bonds11

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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-(3,3-dimethylhexyl)-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 138478721) has the molecular formula C34H62N6O8 and a molecular weight of 682.90 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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-(3,3-dimethylhexyl)-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 CID138478721
Molecular FormulaC34H62N6O8
Molecular Weight682.90 g/mol
Exact Mass682.46
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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
SMILESCCCC(C)(C)CC[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/C34H62N6O8/c1-11-14-34(8,9)15-13-25-21(6)33(47)40(10)24(16-19(3)4)30(44)38-27(20(5)12-2)32(46)37-23(17-35)29(43)39-28(22(7)41)31(45)36-18-26(42)48-25/h19-25,27-28,41H,11-18,35H2,1-10H3,(H,36,45)(H,37,46)(H,38,44)(H,39,43)/t20-,21-,22+,23+,24+,25-,27+,28+/m1/s1
InChIKeyIOLWKIJLAGURBZ-QBLNMURCSA-N
XLogP0.98
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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-(3,3-dimethylhexyl)-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-(3,3-dimethylhexyl)-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 138478721) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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-(3,3-dimethylhexyl)-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-(3,3-dimethylhexyl)-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 CCCC(C)(C)CC[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-(3,3-dimethylhexyl)-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 IOLWKIJLAGURBZ-QBLNMURCSA-N. The full InChI is InChI=1S/C34H62N6O8/c1-11-14-34(8,9)15-13-25-21(6)33(47)40(10)24(16-19(3)4)30(44)38-27(20(5)12-2)32(46)37-23(17-35)29(43)39-28(22(7)41)31(45)36-18-26(42)48-25/h19-25,27-28,41H,11-18,35H2,1-10H3,(H,36,45)(H,37,46)(H,38,44)(H,39,43)/t20-,21-,22+,23+,24+,25-,27+,28+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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-(3,3-dimethylhexyl)-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 682.90 g/mol, XLogP of 0.98, 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-[(2R)-butan-2-yl]-19-(3,3-dimethylhexyl)-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 138478721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).