(8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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

C35H54N8O6 — CID 59688142

About (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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 59688142) has the molecular formula C35H54N8O6 and a molecular weight of 682.87 g/mol. Its IUPAC name is (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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: 59688142
• Molecular Formula: C35H54N8O6
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.42
• IUPAC Name: (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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](CNC(=O)CCNC(=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/C35H54N8O6/c1-36-14-5-7-26(38-3)21-41-32(46)13-16-40-33(47)29-20-25-18-23(10-12-31(25)45)22-9-11-30(44)24(17-22)19-28(39-4)35(49)42-27(34(48)43-29)8-6-15-37-2/h9-12,17-18,26-29,36-39,44-45H,5-8,13-16,19-21H2,1-4H3,(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t26-,27-,28-,29-/m0/s1
• InChIKey: MPVCCDNFXZHXCD-DZUOILHNSA-N
• XLogP: -0.37
• TPSA: 204.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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)pentyl]amino]-3-oxopropyl]-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-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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 59688142) is (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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](CNC(=O)CCNC(=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-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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 MPVCCDNFXZHXCD-DZUOILHNSA-N. The full InChI is InChI=1S/C35H54N8O6/c1-36-14-5-7-26(38-3)21-41-32(46)13-16-40-33(47)29-20-25-18-23(10-12-31(25)45)22-9-11-30(44)24(17-22)19-28(39-4)35(49)42-27(34(48)43-29)8-6-15-37-2/h9-12,17-18,26-29,36-39,44-45H,5-8,13-16,19-21H2,1-4H3,(H,40,47)(H,41,46)(H,42,49)(H,43,48)/t26-,27-,28-,29-/m0/s1.

What are the key properties of (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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 682.87 g/mol, XLogP of -0.37, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-oxopropyl]-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 59688142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).