1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate

C39H54N2O4 — CID 139492319

IUPAC1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESC[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)CCCCC(=O)Oc4ccc5c(c4)[C@@]4(C)CCCCCC[C@@H](C5)[C@@H]4N)cc31)C2N
InChIInChI=1S/C39H54N2O4/c1-38-20-10-4-3-6-12-28(36(38)40)22-26-16-18-30(24-32(26)38)44-34(42)14-8-9-15-35(43)45-31-19-17-27-23-29-13-7-5-11-21-39(2,37(29)41)33(27)25-31/h16-19,24-25,28-29,36-37H,3-15,20-23,40-41H2,1-2H3/t28-,29-,36-,37?,38+,39+/m0/s1
InChIKeyWIRGUIXHPXBEKM-RFQHONDYSA-N
MW614.87 g/mol
LogP7.59
Rot. Bonds7

About 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate

1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (PubChem CID 139492319) has the molecular formula C39H54N2O4 and a molecular weight of 614.87 g/mol. Its IUPAC name is 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate.

Molecular Properties

Compound Name1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
PubChem CID139492319
Molecular FormulaC39H54N2O4
Molecular Weight614.87 g/mol
Exact Mass614.41
IUPAC Name1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESC[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)CCCCC(=O)Oc4ccc5c(c4)[C@@]4(C)CCCCCC[C@@H](C5)[C@@H]4N)cc31)C2N
InChIInChI=1S/C39H54N2O4/c1-38-20-10-4-3-6-12-28(36(38)40)22-26-16-18-30(24-32(26)38)44-34(42)14-8-9-15-35(43)45-31-19-17-27-23-29-13-7-5-11-21-39(2,37(29)41)33(27)25-31/h16-19,24-25,28-29,36-37H,3-15,20-23,40-41H2,1-2H3/t28-,29-,36-,37?,38+,39+/m0/s1
InChIKeyWIRGUIXHPXBEKM-RFQHONDYSA-N
XLogP7.59
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The IUPAC name of 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (CID 139492319) is 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate.
What is the SMILES notation for 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The canonical SMILES for 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate is C[C@@]12CCCCC[C@@H](Cc3ccc(OC(=O)CCCCC(=O)Oc4ccc5c(c4)[C@@]4(C)CCCCCC[C@@H](C5)[C@@H]4N)cc31)C2N.
What is the InChIKey of 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The InChIKey is WIRGUIXHPXBEKM-RFQHONDYSA-N. The full InChI is InChI=1S/C39H54N2O4/c1-38-20-10-4-3-6-12-28(36(38)40)22-26-16-18-30(24-32(26)38)44-34(42)14-8-9-15-35(43)45-31-19-17-27-23-29-13-7-5-11-21-39(2,37(29)41)33(27)25-31/h16-19,24-25,28-29,36-37H,3-15,20-23,40-41H2,1-2H3/t28-,29-,36-,37?,38+,39+/m0/s1.
What are the key properties of 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate has a molecular weight of 614.87 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate is sourced from PubChem (CID 139492319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).