1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate

C44H60F2N2O4 — CID 139492320

IUPAC1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate
SMILESCC(C)(CCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCC[C@H]3CC3(C2)[C@@H]1N)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C44H60F2N2O4/c1-40(2,38(49)51-28-20-32-30(34(45)22-28)19-26-13-8-7-10-17-42(32,5)36(26)47)15-12-16-41(3,4)39(50)52-29-21-33-31(35(46)23-29)25-44-24-27(44)14-9-11-18-43(33,6)37(44)48/h20-23,26-27,36-37H,7-19,24-25,47-48H2,1-6H3/t26-,27-,36-,37+,42+,43+,44?/m0/s1
InChIKeyMZYWOTPJHBJWFG-WSMZZCRWSA-N
MW718.97 g/mol
LogP9.14
Rot. Bonds8

About 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate

1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate (PubChem CID 139492320) has the molecular formula C44H60F2N2O4 and a molecular weight of 718.97 g/mol. Its IUPAC name is 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate.

Molecular Properties

Compound Name1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate
PubChem CID139492320
Molecular FormulaC44H60F2N2O4
Molecular Weight718.97 g/mol
Exact Mass718.45
IUPAC Name1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate
SMILESCC(C)(CCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCC[C@H]3CC3(C2)[C@@H]1N)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C44H60F2N2O4/c1-40(2,38(49)51-28-20-32-30(34(45)22-28)19-26-13-8-7-10-17-42(32,5)36(26)47)15-12-16-41(3,4)39(50)52-29-21-33-31(35(46)23-29)25-44-24-27(44)14-9-11-18-43(33,6)37(44)48/h20-23,26-27,36-37H,7-19,24-25,47-48H2,1-6H3/t26-,27-,36-,37+,42+,43+,44?/m0/s1
InChIKeyMZYWOTPJHBJWFG-WSMZZCRWSA-N
XLogP9.14
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
The IUPAC name of 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate (CID 139492320) is 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate.
What is the SMILES notation for 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
The canonical SMILES for 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate is CC(C)(CCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCC[C@H]3CC3(C2)[C@@H]1N)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
The InChIKey is MZYWOTPJHBJWFG-WSMZZCRWSA-N. The full InChI is InChI=1S/C44H60F2N2O4/c1-40(2,38(49)51-28-20-32-30(34(45)22-28)19-26-13-8-7-10-17-42(32,5)36(26)47)15-12-16-41(3,4)39(50)52-29-21-33-31(35(46)23-29)25-44-24-27(44)14-9-11-18-43(33,6)37(44)48/h20-23,26-27,36-37H,7-19,24-25,47-48H2,1-6H3/t26-,27-,36-,37+,42+,43+,44?/m0/s1.
What are the key properties of 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate?
1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate has a molecular weight of 718.97 g/mol, XLogP of 9.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(9R,14S,16S)-16-amino-4-fluoro-9-methyl-6-tetracyclo[7.6.1.01,14.03,8]hexadeca-3(8),4,6-trienyl] 7-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2,6,6-tetramethylheptanedioate is sourced from PubChem (CID 139492320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).