(8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C33H50N8O7 — CID 50939074

About (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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 50939074) has the molecular formula C33H50N8O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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: 50939074
• Molecular Formula: C33H50N8O7
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.38
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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: CN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NCCCC[C@H](N)CC(=O)NCCN
• InChI: InChI=1S/C33H50N8O7/c1-41-27(32(47)39-10-3-2-4-23(36)16-30(45)38-11-9-34)15-22-13-20(6-8-29(22)44)19-5-7-28(43)21(12-19)14-25(37)31(46)40-26(33(41)48)17-24(42)18-35/h5-8,12-13,23-27,42-44H,2-4,9-11,14-18,34-37H2,1H3,(H,38,45)(H,39,47)(H,40,46)/t23-,24+,25-,26-,27-/m0/s1
• InChIKey: LLJYNWCYDWDRCV-YUDMECHNSA-N
• XLogP: -1.71
• TPSA: 272.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	-1.71
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)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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 50939074) is (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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 CN1C(=O)[C@H](C[C@@H](O)CN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H]1C(=O)NCCCC[C@H](N)CC(=O)NCCN.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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 LLJYNWCYDWDRCV-YUDMECHNSA-N. The full InChI is InChI=1S/C33H50N8O7/c1-41-27(32(47)39-10-3-2-4-23(36)16-30(45)38-11-9-34)15-22-13-20(6-8-29(22)44)19-5-7-28(43)21(12-19)14-25(37)31(46)40-26(33(41)48)17-24(42)18-35/h5-8,12-13,23-27,42-44H,2-4,9-11,14-18,34-37H2,1H3,(H,38,45)(H,39,47)(H,40,46)/t23-,24+,25-,26-,27-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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 670.81 g/mol, XLogP of -1.71, 13 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(5S)-5-amino-7-(2-aminoethylamino)-7-oxoheptyl]-11-[(2R)-3-amino-2-hydroxypropyl]-5,17-dihydroxy-9-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 50939074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).