6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate

C54H70F3N3O5 — CID 145348448

IUPAC6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESCC[C@]12CCC(C3CCC[C@]4(C)c5cc(OC(=O)CCCCC(=O)Oc6cc(F)c7c(c6)[C@@]6(C)CCCCC[C@@H](C7)C6N)cc(F)c5C[C@H](C3)[C@@H]4N)C[C@H](Cc3c(F)cc(O)cc31)[C@H]2N
InChIInChI=1S/C54H70F3N3O5/c1-4-54-18-15-31(20-34(51(54)60)23-40-43(54)24-35(61)25-44(40)55)30-12-10-17-53(3)42-27-37(29-46(57)39(42)22-33(19-30)50(53)59)65-48(63)14-8-7-13-47(62)64-36-26-41-38(45(56)28-36)21-32-11-6-5-9-16-52(41,2)49(32)58/h24-34,49-51,61H,4-23,58-60H2,1-3H3/t30?,31?,32-,33-,34+,49?,50-,51+,52+,53+,54-/m0/s1
InChIKeyXHKQCJIXKJODLF-ILJNHFGQSA-N
MW898.16 g/mol
LogP10.20
Rot. Bonds9

About 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate

6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (PubChem CID 145348448) has the molecular formula C54H70F3N3O5 and a molecular weight of 898.16 g/mol. Its IUPAC name is 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate.

Molecular Properties

Compound Name6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
PubChem CID145348448
Molecular FormulaC54H70F3N3O5
Molecular Weight898.16 g/mol
Exact Mass897.53
IUPAC Name6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
SMILESCC[C@]12CCC(C3CCC[C@]4(C)c5cc(OC(=O)CCCCC(=O)Oc6cc(F)c7c(c6)[C@@]6(C)CCCCC[C@@H](C7)C6N)cc(F)c5C[C@H](C3)[C@@H]4N)C[C@H](Cc3c(F)cc(O)cc31)[C@H]2N
InChIInChI=1S/C54H70F3N3O5/c1-4-54-18-15-31(20-34(51(54)60)23-40-43(54)24-35(61)25-44(40)55)30-12-10-17-53(3)42-27-37(29-46(57)39(42)22-33(19-30)50(53)59)65-48(63)14-8-7-13-47(62)64-36-26-41-38(45(56)28-36)21-32-11-6-5-9-16-52(41,2)49(32)58/h24-34,49-51,61H,4-23,58-60H2,1-3H3/t30?,31?,32-,33-,34+,49?,50-,51+,52+,53+,54-/m0/s1
InChIKeyXHKQCJIXKJODLF-ILJNHFGQSA-N
XLogP10.20
TPSA150.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.16
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-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 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The IUPAC name of 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate (CID 145348448) is 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-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,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The canonical SMILES for 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate is CC[C@]12CCC(C3CCC[C@]4(C)c5cc(OC(=O)CCCCC(=O)Oc6cc(F)c7c(c6)[C@@]6(C)CCCCC[C@@H](C7)C6N)cc(F)c5C[C@H](C3)[C@@H]4N)C[C@H](Cc3c(F)cc(O)cc31)[C@H]2N.
What is the InChIKey of 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
The InChIKey is XHKQCJIXKJODLF-ILJNHFGQSA-N. The full InChI is InChI=1S/C54H70F3N3O5/c1-4-54-18-15-31(20-34(51(54)60)23-40-43(54)24-35(61)25-44(40)55)30-12-10-17-53(3)42-27-37(29-46(57)39(42)22-33(19-30)50(53)59)65-48(63)14-8-7-13-47(62)64-36-26-41-38(45(56)28-36)21-32-11-6-5-9-16-52(41,2)49(32)58/h24-34,49-51,61H,4-23,58-60H2,1-3H3/t30?,31?,32-,33-,34+,49?,50-,51+,52+,53+,54-/m0/s1.
What are the key properties of 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate?
6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate has a molecular weight of 898.16 g/mol, XLogP of 10.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(1R,9S,15S)-15-amino-11-[(1S,9R,14R)-14-amino-1-ethyl-6-fluoro-4-hydroxy-11-tricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trienyl]-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate is sourced from PubChem (CID 145348448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).