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

C38H60N10O7 — CID 59688116

About (8S,11S,14S)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 59688116) has the molecular formula C38H60N10O7 and a molecular weight of 768.96 g/mol. Its IUPAC name is (8S,11S,14S)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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: 59688116
• Molecular Formula: C38H60N10O7
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.46
• IUPAC Name: (8S,11S,14S)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)NCCC[C@H](N)CC(=O)NCCN)NC1=O
• InChI: InChI=1S/C38H60N10O7/c1-42-15-5-8-29-36(53)48-31(38(55)46-28(7-3-13-39)35(52)45-16-4-6-27(41)22-34(51)44-17-14-40)21-26-19-24(10-12-33(26)50)23-9-11-32(49)25(18-23)20-30(43-2)37(54)47-29/h9-12,18-19,27-31,42-43,49-50H,3-8,13-17,20-22,39-41H2,1-2H3,(H,44,51)(H,45,52)(H,46,55)(H,47,54)(H,48,53)/t27-,28-,29-,30-,31-/m0/s1
• InChIKey: ZEMDPZFNSRLZDQ-QKUYTOGTSA-N
• XLogP: -1.67
• TPSA: 288.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 59688116) is (8S,11S,14S)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)N[C@@H](CCCN)C(=O)NCCC[C@H](N)CC(=O)NCCN)NC1=O.

What is the InChIKey of (8S,11S,14S)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 ZEMDPZFNSRLZDQ-QKUYTOGTSA-N. The full InChI is InChI=1S/C38H60N10O7/c1-42-15-5-8-29-36(53)48-31(38(55)46-28(7-3-13-39)35(52)45-16-4-6-27(41)22-34(51)44-17-14-40)21-26-19-24(10-12-33(26)50)23-9-11-32(49)25(18-23)20-30(43-2)37(54)47-29/h9-12,18-19,27-31,42-43,49-50H,3-8,13-17,20-22,39-41H2,1-2H3,(H,44,51)(H,45,52)(H,46,55)(H,47,54)(H,48,53)/t27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (8S,11S,14S)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 768.96 g/mol, XLogP of -1.67, 19 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[(2S)-5-amino-1-[[(4S)-4-amino-6-(2-aminoethylamino)-6-oxohexyl]amino]-1-oxopentan-2-yl]-5,17-dihydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 59688116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).