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

C36H56N8O7 — CID 59840023

About (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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 59840023) has the molecular formula C36H56N8O7 and a molecular weight of 712.89 g/mol. Its IUPAC name is (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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: 59840023
• Molecular Formula: C36H56N8O7
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.43
• IUPAC Name: (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• SMILES: CNCCC[C@H](NC)C(=O)NCC(O)CNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](C[C@@H](O)CNC)C(=O)N1C
• InChI: InChI=1S/C36H56N8O7/c1-37-13-7-10-28(39-3)33(48)41-20-27(46)21-42-35(50)31-15-22-8-6-9-23(14-22)24-11-12-32(47)25(16-24)17-29(40-4)34(49)43-30(36(51)44(31)5)18-26(45)19-38-2/h6,8-9,11-12,14,16,26-31,37-40,45-47H,7,10,13,15,17-21H2,1-5H3,(H,41,48)(H,42,50)(H,43,49)/t26-,27?,28+,29+,30+,31+/m1/s1
• InChIKey: OFKUEOZMQVAPPK-JPEOBFQCSA-N
• XLogP: -1.79
• TPSA: 216.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	-1.79
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)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59840023) is (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is CNCCC[C@H](NC)C(=O)NCC(O)CNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](C[C@@H](O)CNC)C(=O)N1C.

What is the InChIKey of (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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 OFKUEOZMQVAPPK-JPEOBFQCSA-N. The full InChI is InChI=1S/C36H56N8O7/c1-37-13-7-10-28(39-3)33(48)41-20-27(46)21-42-35(50)31-15-22-8-6-9-23(14-22)24-11-12-32(47)25(16-24)17-29(40-4)34(49)43-30(36(51)44(31)5)18-26(45)19-38-2/h6,8-9,11-12,14,16,26-31,37-40,45-47H,7,10,13,15,17-21H2,1-5H3,(H,41,48)(H,42,50)(H,43,49)/t26-,27?,28+,29+,30+,31+/m1/s1.

What are the key properties of (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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 712.89 g/mol, XLogP of -1.79, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentanoyl]amino]-2-hydroxypropyl]-17-hydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-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 59840023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).