(8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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

C32H48N8O7 — CID 50938823

About (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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

(8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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 (PubChem CID 50938823) has the molecular formula C32H48N8O7 and a molecular weight of 656.79 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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
• PubChem CID: 50938823
• Molecular Formula: C32H48N8O7
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.36
• IUPAC Name: (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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
• SMILES: NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCCN)[C@@H](CO)C(=O)NCCN)NC1=O
• InChI: InChI=1S/C32H48N8O7/c33-9-1-3-24(22(17-41)29(44)37-12-11-35)38-32(47)26-16-21-14-19(6-8-28(21)43)18-5-7-27(42)20(13-18)15-23(36)30(45)39-25(4-2-10-34)31(46)40-26/h5-8,13-14,22-26,41-43H,1-4,9-12,15-17,33-36H2,(H,37,44)(H,38,47)(H,39,45)(H,40,46)/t22-,23+,24+,25+,26+/m1/s1
• InChIKey: ARXQBPOFDZGJHA-RXBPMRIASA-N
• XLogP: -2.19
• TPSA: 281.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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?

The IUPAC name of (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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 (CID 50938823) is (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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.

What is the SMILES notation for (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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?

The canonical SMILES for (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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 is NCCC[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCCN)[C@@H](CO)C(=O)NCCN)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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?

The InChIKey is ARXQBPOFDZGJHA-RXBPMRIASA-N. The full InChI is InChI=1S/C32H48N8O7/c33-9-1-3-24(22(17-41)29(44)37-12-11-35)38-32(47)26-16-21-14-19(6-8-28(21)43)18-5-7-27(42)20(13-18)15-23(36)30(45)39-25(4-2-10-34)31(46)40-26/h5-8,13-14,22-26,41-43H,1-4,9-12,15-17,33-36H2,(H,37,44)(H,38,47)(H,39,45)(H,40,46)/t22-,23+,24+,25+,26+/m1/s1.

What are the key properties of (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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?

(8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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 has a molecular weight of 656.79 g/mol, XLogP of -2.19, 13 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-N-[(2S,3S)-6-amino-1-(2-aminoethylamino)-2-(hydroxymethyl)-1-oxohexan-3-yl]-11-(3-aminopropyl)-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 is sourced from PubChem (CID 50938823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).