(8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

C40H64N10O6 — CID 59839978

About (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

(8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (PubChem CID 59839978) has the molecular formula C40H64N10O6 and a molecular weight of 781.02 g/mol. Its IUPAC name is (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• PubChem CID: 59839978
• Molecular Formula: C40H64N10O6
• Molecular Weight: 781.02 g/mol
• Exact Mass: 780.50
• IUPAC Name: (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• SMILES: CNCCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1C)C(=O)NCCC[C@H](N)CC(=O)NCCN
• InChI: InChI=1S/C40H64N10O6/c1-43-17-7-12-31(37(53)47-19-6-11-30(42)25-36(52)46-20-16-41)48-39(55)34-22-26-9-5-10-27(21-26)28-14-15-35(51)29(23-28)24-33(45-3)38(54)49-32(13-8-18-44-2)40(56)50(34)4/h5,9-10,14-15,21,23,30-34,43-45,51H,6-8,11-13,16-20,22,24-25,41-42H2,1-4H3,(H,46,52)(H,47,53)(H,48,55)(H,49,54)/t30-,31-,32-,33-,34-/m0/s1
• InChIKey: YKOUYWUXXLCGQK-LJADHVKFSA-N
• XLogP: -0.77
• TPSA: 245.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.02
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59839978) is (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is CNCCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1C)C(=O)NCCC[C@H](N)CC(=O)NCCN.

What is the InChIKey of (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The InChIKey is YKOUYWUXXLCGQK-LJADHVKFSA-N. The full InChI is InChI=1S/C40H64N10O6/c1-43-17-7-12-31(37(53)47-19-6-11-30(42)25-36(52)46-20-16-41)48-39(55)34-22-26-9-5-10-27(21-26)28-14-15-35(51)29(23-28)24-33(45-3)38(54)49-32(13-8-18-44-2)40(56)50(34)4/h5,9-10,14-15,21,23,30-34,43-45,51H,6-8,11-13,16-20,22,24-25,41-42H2,1-4H3,(H,46,52)(H,47,53)(H,48,55)(H,49,54)/t30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

(8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide has a molecular weight of 781.02 g/mol, XLogP of -0.77, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[(2S)-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-5-(methylamino)-1-oxopentan-2-yl]-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59839978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).