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

C35H54N8O6 — CID 59839859

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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 59839859) has the molecular formula C35H54N8O6 and a molecular weight of 682.87 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• PubChem CID: 59839859
• Molecular Formula: C35H54N8O6
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.42
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: Cc1ccc2cc1C[C@@H](C(=O)N[C@@H](CCCN)C(=O)NCCCC[C@H](N)CO)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1cc-2ccc1O
• InChI: InChI=1S/C35H54N8O6/c1-21-9-10-22-16-24(21)19-30(35(49)42-28(7-4-13-36)33(47)40-15-3-2-6-26(38)20-44)43-34(48)29(8-5-14-37)41-32(46)27(39)18-25-17-23(22)11-12-31(25)45/h9-12,16-17,26-30,44-45H,2-8,13-15,18-20,36-39H2,1H3,(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: KYYNRTBOOYMTAI-IIZANFQQSA-N
• XLogP: -0.67
• TPSA: 260.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 59839859) is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

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

The canonical SMILES for (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is Cc1ccc2cc1C[C@@H](C(=O)N[C@@H](CCCN)C(=O)NCCCC[C@H](N)CO)NC(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc1cc-2ccc1O.

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

The InChIKey is KYYNRTBOOYMTAI-IIZANFQQSA-N. The full InChI is InChI=1S/C35H54N8O6/c1-21-9-10-22-16-24(21)19-30(35(49)42-28(7-4-13-36)33(47)40-15-3-2-6-26(38)20-44)43-34(48)29(8-5-14-37)41-32(46)27(39)18-25-17-23(22)11-12-31(25)45/h9-12,16-17,26-30,44-45H,2-8,13-15,18-20,36-39H2,1H3,(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t26-,27-,28-,29-,30-/m0/s1.

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

(8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 682.87 g/mol, XLogP of -0.67, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-[[(5S)-5-amino-6-hydroxyhexyl]amino]-1-oxopentan-2-yl]-11-(3-aminopropyl)-17-hydroxy-5-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59839859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).