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

C35H56N8O5 — CID 59839913

About (8S,11S,14S)-N-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 59839913) has the molecular formula C35H56N8O5 and a molecular weight of 668.88 g/mol. Its IUPAC name is (8S,11S,14S)-N-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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: 59839913
• Molecular Formula: C35H56N8O5
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.44
• IUPAC Name: (8S,11S,14S)-N-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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](CNC[C@H](CO)NC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](CCCNC)C(=O)N1)NC
• InChI: InChI=1S/C35H56N8O5/c1-36-14-6-10-27(38-3)20-40-21-28(22-44)41-35(48)31-17-23-8-5-9-24(16-23)25-12-13-32(45)26(18-25)19-30(39-4)34(47)42-29(33(46)43-31)11-7-15-37-2/h5,8-9,12-13,16,18,27-31,36-40,44-45H,6-7,10-11,14-15,17,19-22H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)/t27-,28+,29-,30-,31-/m0/s1
• InChIKey: YIUIVLFCHSNBCD-JZVHMONDSA-N
• XLogP: -0.63
• TPSA: 187.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	-0.63
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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59839913) is (8S,11S,14S)-N-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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](CNC[C@H](CO)NC(=O)[C@@H]1Cc2cccc(c2)-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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 YIUIVLFCHSNBCD-JZVHMONDSA-N. The full InChI is InChI=1S/C35H56N8O5/c1-36-14-6-10-27(38-3)20-40-21-28(22-44)41-35(48)31-17-23-8-5-9-24(16-23)25-12-13-32(45)26(18-25)19-30(39-4)34(47)42-29(33(46)43-31)11-7-15-37-2/h5,8-9,12-13,16,18,27-31,36-40,44-45H,6-7,10-11,14-15,17,19-22H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)/t27-,28+,29-,30-,31-/m0/s1.

What are the key properties of (8S,11S,14S)-N-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 668.88 g/mol, XLogP of -0.63, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-N-[(2R)-1-[[(2S)-2,5-bis(methylamino)pentyl]amino]-3-hydroxypropan-2-yl]-17-hydroxy-14-(methylamino)-11-[3-(methylamino)propyl]-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 59839913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).