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

C38H50N2O4 — CID 139492360

IUPAC6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESC[C@@]12CCCC/C=C(/Cc3ccc(OC(=O)CCCCC(=O)Oc4ccc5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)C2N
InChIInChI=1S/C38H50N2O4/c1-37-19-9-3-5-11-27(35(37)39)21-25-15-17-29(23-31(25)37)43-33(41)13-7-8-14-34(42)44-30-18-16-26-22-28-12-6-4-10-20-38(2,36(28)40)32(26)24-30/h11,15-18,23-24,28,35-36H,3-10,12-14,19-22,39-40H2,1-2H3/b27-11-/t28-,35?,36-,37+,38+/m0/s1
InChIKeyYWOJWASWPHMXNM-QZPXBACLSA-N
MW598.83 g/mol
LogP7.12
Rot. Bonds7

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

6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (PubChem CID 139492360) has the molecular formula C38H50N2O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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 Name6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
PubChem CID139492360
Molecular FormulaC38H50N2O4
Molecular Weight598.83 g/mol
Exact Mass598.38
IUPAC Name6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESC[C@@]12CCCC/C=C(/Cc3ccc(OC(=O)CCCCC(=O)Oc4ccc5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)C2N
InChIInChI=1S/C38H50N2O4/c1-37-19-9-3-5-11-27(35(37)39)21-25-15-17-29(23-31(25)37)43-33(41)13-7-8-14-34(42)44-30-18-16-26-22-28-12-6-4-10-20-38(2,36(28)40)32(26)24-30/h11,15-18,23-24,28,35-36H,3-10,12-14,19-22,39-40H2,1-2H3/b27-11-/t28-,35?,36-,37+,38+/m0/s1
InChIKeyYWOJWASWPHMXNM-QZPXBACLSA-N
XLogP7.12
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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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Related Compounds

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
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate
CID 157393240
[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 5-[5-[[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxy]-5-oxopentoxy]pentanoate
CID 139492269
2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 138672954
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 138671887
(15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate
CID 155151036
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
CID 138672555
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 138671915
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-(4-propan-2-ylphenyl)carbamate
CID 138672261
(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
CID 142351095
(1R,9S,15S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 138672240
(1R,9S,15S)-1-methyl-4-phenylmethoxytricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 155036156

Frequently Asked Questions

What is the IUPAC name of 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (CID 139492360) is 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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@@]12CCCC/C=C(/Cc3ccc(OC(=O)CCCCC(=O)Oc4ccc5c(c4)[C@@]4(C)CCCCC[C@@H](C5)[C@@H]4N)cc31)C2N.
What is the InChIKey of 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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 YWOJWASWPHMXNM-QZPXBACLSA-N. The full InChI is InChI=1S/C38H50N2O4/c1-37-19-9-3-5-11-27(35(37)39)21-25-15-17-29(23-31(25)37)43-33(41)13-7-8-14-34(42)44-30-18-16-26-22-28-12-6-4-10-20-38(2,36(28)40)32(26)24-30/h11,15-18,23-24,28,35-36H,3-10,12-14,19-22,39-40H2,1-2H3/b27-11-/t28-,35?,36-,37+,38+/m0/s1.
What are the key properties of 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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 598.83 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(1R,9Z,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5,9-tetraenyl] 1-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 139492360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).