(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)

C41H54F12N8O15 — CID 50939571

About (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)

(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 50939571) has the molecular formula C41H54F12N8O15 and a molecular weight of 1126.90 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50939571
• Molecular Formula: C41H54F12N8O15
• Molecular Weight: 1126.90 g/mol
• Exact Mass: 1126.35
• IUPAC Name: (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: NCCCC[C@H](N)CC(=O)NCC(O)CNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H50N8O7.4C2HF3O2/c34-10-2-1-4-23(36)16-30(45)38-17-24(42)18-39-32(47)27-15-22-13-20(7-9-29(22)44)19-6-8-28(43)21(12-19)14-25(37)31(46)40-26(5-3-11-35)33(48)41-27;4*3-2(4,5)1(6)7/h6-9,12-13,23-27,42-44H,1-5,10-11,14-18,34-37H2,(H,38,45)(H,39,47)(H,40,46)(H,41,48);4*(H,6,7)/t23-,24?,25-,26-,27-;;;;/m0..../s1
• InChIKey: NKOXISJTUGYWCP-JDFHGNLFSA-N
• XLogP: 0.87
• TPSA: 430.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.90
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 50939571) is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) is NCCCC[C@H](N)CC(=O)NCC(O)CNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1.O=C(O)C(F)(F)F.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 (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is NKOXISJTUGYWCP-JDFHGNLFSA-N. The full InChI is InChI=1S/C33H50N8O7.4C2HF3O2/c34-10-2-1-4-23(36)16-30(45)38-17-24(42)18-39-32(47)27-15-22-13-20(7-9-29(22)44)19-6-8-28(43)21(12-19)14-25(37)31(46)40-26(5-3-11-35)33(48)41-27;4*3-2(4,5)1(6)7/h6-9,12-13,23-27,42-44H,1-5,10-11,14-18,34-37H2,(H,38,45)(H,39,47)(H,40,46)(H,41,48);4*(H,6,7)/t23-,24?,25-,26-,27-;;;;/m0..../s1.

What are the key properties of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid)?

(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1126.90 g/mol, XLogP of 0.87, 14 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[3-[[(3S)-3,7-diaminoheptanoyl]amino]-2-hydroxypropyl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50939571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).