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

C31H46N8O6 — CID 59839947

About (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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 59839947) has the molecular formula C31H46N8O6 and a molecular weight of 626.76 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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: 59839947
• Molecular Formula: C31H46N8O6
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.35
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• SMILES: CN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCCN
• InChI: InChI=1S/C31H46N8O6/c1-39-26(30(44)37-24(6-3-9-32)29(43)36-11-10-33)13-18-4-2-5-19(12-18)20-7-8-27(41)21(14-20)15-23(35)28(42)38-25(31(39)45)16-22(40)17-34/h2,4-5,7-8,12,14,22-26,40-41H,3,6,9-11,13,15-17,32-35H2,1H3,(H,36,43)(H,37,44)(H,38,42)/t22-,23+,24+,25+,26+/m1/s1
• InChIKey: YBOUZSYREXJJEG-RXBPMRIASA-N
• XLogP: -2.19
• TPSA: 252.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59839947) is (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is CN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2cccc(c2)C[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCCN.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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 YBOUZSYREXJJEG-RXBPMRIASA-N. The full InChI is InChI=1S/C31H46N8O6/c1-39-26(30(44)37-24(6-3-9-32)29(43)36-11-10-33)13-18-4-2-5-19(12-18)20-7-8-27(41)21(14-20)15-23(35)28(42)38-25(31(39)45)16-22(40)17-34/h2,4-5,7-8,12,14,22-26,40-41H,3,6,9-11,13,15-17,32-35H2,1H3,(H,36,43)(H,37,44)(H,38,42)/t22-,23+,24+,25+,26+/m1/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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)-14-amino-N-[(2S)-5-amino-1-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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 626.76 g/mol, XLogP of -2.19, 11 rotatable bonds, 9 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-(2-aminoethylamino)-1-oxopentan-2-yl]-11-[(2R)-3-amino-2-hydroxypropyl]-17-hydroxy-9-methyl-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 59839947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).