(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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

C34H58F2N6O8 — CID 138478967

IUPAC(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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
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](CCCCC(F)CF)[C@@H](C)C(=O)N1C
InChIInChI=1S/C34H58F2N6O8/c1-19(2)15-25-31(46)41-29(22-11-7-6-8-12-22)33(48)39-24(17-37)30(45)40-28(21(4)43)32(47)38-18-27(44)50-26(20(3)34(49)42(25)5)14-10-9-13-23(36)16-35/h19-26,28-29,43H,6-18,37H2,1-5H3,(H,38,47)(H,39,48)(H,40,45)(H,41,46)/t20-,21+,23?,24+,25+,26-,28+,29+/m1/s1
InChIKeyBRNGIIZDVFKTEP-RZKOCICOSA-N
MW716.87 g/mol
LogP0.78
Rot. Bonds11

About (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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-(5,6-difluorohexyl)-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 138478967) has the molecular formula C34H58F2N6O8 and a molecular weight of 716.87 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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-(5,6-difluorohexyl)-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 CID138478967
Molecular FormulaC34H58F2N6O8
Molecular Weight716.87 g/mol
Exact Mass716.43
IUPAC Name(6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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
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](CCCCC(F)CF)[C@@H](C)C(=O)N1C
InChIInChI=1S/C34H58F2N6O8/c1-19(2)15-25-31(46)41-29(22-11-7-6-8-12-22)33(48)39-24(17-37)30(45)40-28(21(4)43)32(47)38-18-27(44)50-26(20(3)34(49)42(25)5)14-10-9-13-23(36)16-35/h19-26,28-29,43H,6-18,37H2,1-5H3,(H,38,47)(H,39,48)(H,40,45)(H,41,46)/t20-,21+,23?,24+,25+,26-,28+,29+/m1/s1
InChIKeyBRNGIIZDVFKTEP-RZKOCICOSA-N
XLogP0.78
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 50.78
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-(5,6-difluorohexyl)-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-cyclohexyl-19-(5,6-difluorohexyl)-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-(5,6-difluorohexyl)-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 138478967) is (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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-(5,6-difluorohexyl)-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-(5,6-difluorohexyl)-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 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](CCCCC(F)CF)[C@@H](C)C(=O)N1C.
What is the InChIKey of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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 BRNGIIZDVFKTEP-RZKOCICOSA-N. The full InChI is InChI=1S/C34H58F2N6O8/c1-19(2)15-25-31(46)41-29(22-11-7-6-8-12-22)33(48)39-24(17-37)30(45)40-28(21(4)43)32(47)38-18-27(44)50-26(20(3)34(49)42(25)5)14-10-9-13-23(36)16-35/h19-26,28-29,43H,6-18,37H2,1-5H3,(H,38,47)(H,39,48)(H,40,45)(H,41,46)/t20-,21+,23?,24+,25+,26-,28+,29+/m1/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-(5,6-difluorohexyl)-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-(5,6-difluorohexyl)-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 716.87 g/mol, XLogP of 0.78, 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-cyclohexyl-19-(5,6-difluorohexyl)-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 138478967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).