1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)

C41H47F9N7O14+ — CID 11700868

About 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)

1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid) (PubChem CID 11700868) has the molecular formula C41H47F9N7O14+ and a molecular weight of 1032.84 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 11700868
• Molecular Formula: C41H47F9N7O14+
• Molecular Weight: 1032.84 g/mol
• Exact Mass: 1032.30
• IUPAC Name: 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC[n+]1c(-c2ccccc2)c2cc(NC(=O)N[C@H]3C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c2ccc(NC(=O)N[C@@H]3C[C@H](N)[C@@H](O)[C@H](O)[C@H]3O)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H43N7O8.3C2HF3O2/c1-2-42-26-13-18(39-35(50)41-25-15-23(37)29(44)33(48)31(25)46)9-11-20(26)19-10-8-17(12-21(19)27(42)16-6-4-3-5-7-16)38-34(49)40-24-14-22(36)28(43)32(47)30(24)45;3*3-2(4,5)1(6)7/h3-13,22-25,28-33,43-48H,2,14-15,36-37H2,1H3,(H3,38,40,41,49,50);3*(H,6,7)/p+1/t22-,23+,24+,25-,28+,29-,30-,31+,32-,33+;;;/m1.../s1
• InChIKey: OBDYBWHMGAUYJP-YNPPBXHCSA-O
• XLogP: 1.47
• TPSA: 371.46 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.84
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid) (CID 11700868) is 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid) is CC[n+]1c(-c2ccccc2)c2cc(NC(=O)N[C@H]3C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c2ccc(NC(=O)N[C@@H]3C[C@H](N)[C@@H](O)[C@H](O)[C@H]3O)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is OBDYBWHMGAUYJP-YNPPBXHCSA-O. The full InChI is InChI=1S/C35H43N7O8.3C2HF3O2/c1-2-42-26-13-18(39-35(50)41-25-15-23(37)29(44)33(48)31(25)46)9-11-20(26)19-10-8-17(12-21(19)27(42)16-6-4-3-5-7-16)38-34(49)40-24-14-22(36)28(43)32(47)30(24)45;3*3-2(4,5)1(6)7/h3-13,22-25,28-33,43-48H,2,14-15,36-37H2,1H3,(H3,38,40,41,49,50);3*(H,6,7)/p+1/t22-,23+,24+,25-,28+,29-,30-,31+,32-,33+;;;/m1.../s1.

What are the key properties of 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)?

1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1032.84 g/mol, XLogP of 1.47, 6 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11700868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).