(8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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

C37H58N8O7 — CID 59688205

About (8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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 59688205) has the molecular formula C37H58N8O7 and a molecular weight of 726.92 g/mol. Its IUPAC name is (8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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: 59688205
• Molecular Formula: C37H58N8O7
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.44
• IUPAC Name: (8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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: CNCCCC[C@@H](CC(=O)NCC(O)CNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1)NC
• InChI: InChI=1S/C37H58N8O7/c1-38-14-6-5-8-27(40-3)20-34(49)42-21-28(46)22-43-35(50)31-19-26-17-24(11-13-33(26)48)23-10-12-32(47)25(16-23)18-30(41-4)37(52)44-29(36(51)45-31)9-7-15-39-2/h10-13,16-17,27-31,38-41,46-48H,5-9,14-15,18-22H2,1-4H3,(H,42,49)(H,43,50)(H,44,52)(H,45,51)/t27-,28?,29-,30-,31-/m0/s1
• InChIKey: YHDFYLCSCKSKIE-NVLPFLBZSA-N
• XLogP: -0.62
• TPSA: 225.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	11
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)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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 59688205) is (8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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 CNCCCC[C@@H](CC(=O)NCC(O)CNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1)NC.

What is the InChIKey of (8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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 YHDFYLCSCKSKIE-NVLPFLBZSA-N. The full InChI is InChI=1S/C37H58N8O7/c1-38-14-6-5-8-27(40-3)20-34(49)42-21-28(46)22-43-35(50)31-19-26-17-24(11-13-33(26)48)23-10-12-32(47)25(16-23)18-30(41-4)37(52)44-29(36(51)45-31)9-7-15-39-2/h10-13,16-17,27-31,38-41,46-48H,5-9,14-15,18-22H2,1-4H3,(H,42,49)(H,43,50)(H,44,52)(H,45,51)/t27-,28?,29-,30-,31-/m0/s1.

What are the key properties of (8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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 726.92 g/mol, XLogP of -0.62, 18 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[3-[[(3S)-3,7-bis(methylamino)heptanoyl]amino]-2-hydroxypropyl]-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 59688205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).