7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate

C81H108N10O15 — CID 161413265

About 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate

7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate (PubChem CID 161413265) has the molecular formula C81H108N10O15 and a molecular weight of 1461.81 g/mol. Its IUPAC name is 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate.

Molecular Properties

• Compound Name: 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate
• PubChem CID: 161413265
• Molecular Formula: C81H108N10O15
• Molecular Weight: 1461.81 g/mol
• Exact Mass: 1460.80
• IUPAC Name: 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate
• SMILES: CC(C)CN1C(=O)C(CCO)(CCO)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCO.CCOC(=O)CC1(CC(=O)OCC)C(=O)N(CC(C)C)c2cc3c(cc21)NC1C(=O)CCCCC31.CCOC(=O)CC1(CC(=O)OCC)C(=O)N(CC(C)C)c2cc3c(cc21)NC1c2[nH]ncc2CCCC31
• InChI: InChI=1S/C28H36N4O5.C27H36N2O6.C24H30N4O3.C2H6O/c1-5-36-23(33)12-28(13-24(34)37-6-2)20-11-21-19(10-22(20)32(27(28)35)15-16(3)4)18-9-7-8-17-14-29-31-25(17)26(18)30-21;1-5-34-23(31)13-27(14-24(32)35-6-2)19-12-20-18(11-21(19)29(26(27)33)15-16(3)4)17-9-7-8-10-22(30)25(17)28-20;1-14(2)13-28-20-10-17-16-5-3-4-15-12-25-27-21(15)22(16)26-19(17)11-18(20)24(6-8-29,7-9-30)23(28)31;1-2-3/h10-11,14,16,18,26,30H,5-9,12-13,15H2,1-4H3,(H,29,31);11-12,16-17,25,28H,5-10,13-15H2,1-4H3;10-12,14,26,29-30H,3-9,13H2,1-2H3,(H,25,27);3H,2H2,1H3
• InChIKey: VVTDZGQEKAIQNA-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 341.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.81
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate?

The IUPAC name of 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate (CID 161413265) is 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate.

What is the SMILES notation for 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate?

The canonical SMILES for 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate is CC(C)CN1C(=O)C(CCO)(CCO)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.CCO.CCOC(=O)CC1(CC(=O)OCC)C(=O)N(CC(C)C)c2cc3c(cc21)NC1C(=O)CCCCC31.CCOC(=O)CC1(CC(=O)OCC)C(=O)N(CC(C)C)c2cc3c(cc21)NC1c2[nH]ncc2CCCC31.

What is the InChIKey of 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate?

The InChIKey is VVTDZGQEKAIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5.C27H36N2O6.C24H30N4O3.C2H6O/c1-5-36-23(33)12-28(13-24(34)37-6-2)20-11-21-19(10-22(20)32(27(28)35)15-16(3)4)18-9-7-8-17-14-29-31-25(17)26(18)30-21;1-5-34-23(31)13-27(14-24(32)35-6-2)19-12-20-18(11-21(19)29(26(27)33)15-16(3)4)17-9-7-8-10-22(30)25(17)28-20;1-14(2)13-28-20-10-17-16-5-3-4-15-12-25-27-21(15)22(16)26-19(17)11-18(20)24(6-8-29,7-9-30)23(28)31;1-2-3/h10-11,14,16,18,26,30H,5-9,12-13,15H2,1-4H3,(H,29,31);11-12,16-17,25,28H,5-10,13-15H2,1-4H3;10-12,14,26,29-30H,3-9,13H2,1-2H3,(H,25,27);3H,2H2,1H3.

What are the key properties of 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate?

7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate has a molecular weight of 1461.81 g/mol, XLogP of 11.05, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-bis(2-hydroxyethyl)-5-(2-methylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethanol;ethyl 2-[13-(2-ethoxy-2-oxoethyl)-15-(2-methylpropyl)-7,14-dioxo-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),10,12(16)-trien-13-yl]acetate;ethyl 2-[7-(2-ethoxy-2-oxoethyl)-5-(2-methylpropyl)-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-2,4(8),9,13(17),15-pentaen-7-yl]acetate is sourced from PubChem (CID 161413265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).