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

C36H65N5O9 — CID 138479032

IUPAC(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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
SMILESCCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C36H65N5O9/c1-9-11-12-13-14-15-16-17-18-28-24(6)36(49)41(8)27(19-22(3)4)33(46)39-30(23(5)10-2)35(48)38-26(21-42)32(45)40-31(25(7)43)34(47)37-20-29(44)50-28/h22-28,30-31,42-43H,9-21H2,1-8H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t23-,24+,25-,26-,27-,28+,30-,31-/m0/s1
InChIKeyXJUHQLYDQQQVBO-JSILEKALSA-N
MW711.94 g/mol
LogP1.94
Rot. Bonds15

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

(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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 (PubChem CID 138479032) has the molecular formula C36H65N5O9 and a molecular weight of 711.94 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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.

Molecular Properties

Compound Name(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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
PubChem CID138479032
Molecular FormulaC36H65N5O9
Molecular Weight711.94 g/mol
Exact Mass711.48
IUPAC Name(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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
SMILESCCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C36H65N5O9/c1-9-11-12-13-14-15-16-17-18-28-24(6)36(49)41(8)27(19-22(3)4)33(46)39-30(23(5)10-2)35(48)38-26(21-42)32(45)40-31(25(7)43)34(47)37-20-29(44)50-28/h22-28,30-31,42-43H,9-21H2,1-8H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t23-,24+,25-,26-,27-,28+,30-,31-/m0/s1
InChIKeyXJUHQLYDQQQVBO-JSILEKALSA-N
XLogP1.94
TPSA203.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.94
LogP ≤ 51.94
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)-12-[(2S)-butan-2-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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?
The IUPAC name of (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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 138479032) is (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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.
What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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?
The canonical SMILES for (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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 is CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)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)-12-[(2S)-butan-2-yl]-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?
The InChIKey is XJUHQLYDQQQVBO-JSILEKALSA-N. The full InChI is InChI=1S/C36H65N5O9/c1-9-11-12-13-14-15-16-17-18-28-24(6)36(49)41(8)27(19-22(3)4)33(46)39-30(23(5)10-2)35(48)38-26(21-42)32(45)40-31(25(7)43)34(47)37-20-29(44)50-28/h22-28,30-31,42-43H,9-21H2,1-8H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t23-,24+,25-,26-,27-,28+,30-,31-/m0/s1.
What are the key properties of (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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?
(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-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 has a molecular weight of 711.94 g/mol, XLogP of 1.94, 15 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)-12-[(2S)-butan-2-yl]-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 is sourced from PubChem (CID 138479032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).