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

C32H55F3N6O8 — CID 138479052

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)[C@@H](CCCCCC(F)(F)F)OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC1=O
InChIInChI=1S/C32H55F3N6O8/c1-8-18(4)25-30(47)38-21(15-36)27(44)40-26(20(6)42)29(46)37-16-24(43)49-23(12-10-9-11-13-32(33,34)35)19(5)31(48)41(7)22(14-17(2)3)28(45)39-25/h17-23,25-26,42H,8-16,36H2,1-7H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)/t18-,19-,20+,21+,22+,23-,25+,26+/m1/s1
InChIKeyATCUHBJPOYHTDW-YSMQISKGSA-N
MW708.82 g/mol
LogP0.89
Rot. Bonds11

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138479052) has the molecular formula C32H55F3N6O8 and a molecular weight of 708.82 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID138479052
Molecular FormulaC32H55F3N6O8
Molecular Weight708.82 g/mol
Exact Mass708.40
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)[C@@H](CCCCCC(F)(F)F)OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC1=O
InChIInChI=1S/C32H55F3N6O8/c1-8-18(4)25-30(47)38-21(15-36)27(44)40-26(20(6)42)29(46)37-16-24(43)49-23(12-10-9-11-13-32(33,34)35)19(5)31(48)41(7)22(14-17(2)3)28(45)39-25/h17-23,25-26,42H,8-16,36H2,1-7H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)/t18-,19-,20+,21+,22+,23-,25+,26+/m1/s1
InChIKeyATCUHBJPOYHTDW-YSMQISKGSA-N
XLogP0.89
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 50.89
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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138479052) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)[C@@H](CCCCCC(F)(F)F)OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CN)NC1=O.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is ATCUHBJPOYHTDW-YSMQISKGSA-N. The full InChI is InChI=1S/C32H55F3N6O8/c1-8-18(4)25-30(47)38-21(15-36)27(44)40-26(20(6)42)29(46)37-16-24(43)49-23(12-10-9-11-13-32(33,34)35)19(5)31(48)41(7)22(14-17(2)3)28(45)39-25/h17-23,25-26,42H,8-16,36H2,1-7H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)/t18-,19-,20+,21+,22+,23-,25+,26+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-[(2R)-butan-2-yl]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 708.82 g/mol, XLogP of 0.89, 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]-6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-15-(2-methylpropyl)-19-(6,6,6-trifluorohexyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138479052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).