ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate

C40H59N7O6Si — CID 176889465

About ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate

ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate (PubChem CID 176889465) has the molecular formula C40H59N7O6Si and a molecular weight of 762.04 g/mol. Its IUPAC name is ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate
• PubChem CID: 176889465
• Molecular Formula: C40H59N7O6Si
• Molecular Weight: 762.04 g/mol
• Exact Mass: 761.43
• IUPAC Name: ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate
• SMILES: CCOC(=O)c1nn(C)c2c1-c1ccc3c(c1)c(nn3C1CCCCO1)/C=C/c1c(OCC)nn(CCO[Si](C)(C)C(C)(C)C)c1CN(CC)C[C@H](C)O2
• InChI: InChI=1S/C40H59N7O6Si/c1-11-45-25-27(4)53-38-35(36(42-44(38)8)39(48)50-13-3)28-17-20-32-30(24-28)31(41-47(32)34-16-14-15-22-51-34)19-18-29-33(26-45)46(43-37(29)49-12-2)21-23-52-54(9,10)40(5,6)7/h17-20,24,27,34H,11-16,21-23,25-26H2,1-10H3/b19-18+/t27-,34?/m0/s1
• InChIKey: IKMXCXOCPLCWOC-SZZUKUIKSA-N
• XLogP: 7.70
• TPSA: 119.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.04
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate?

The IUPAC name of ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate (CID 176889465) is ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate.

What is the SMILES notation for ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate?

The canonical SMILES for ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate is CCOC(=O)c1nn(C)c2c1-c1ccc3c(c1)c(nn3C1CCCCO1)/C=C/c1c(OCC)nn(CCO[Si](C)(C)C(C)(C)C)c1CN(CC)C[C@H](C)O2.

What is the InChIKey of ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate?

The InChIKey is IKMXCXOCPLCWOC-SZZUKUIKSA-N. The full InChI is InChI=1S/C40H59N7O6Si/c1-11-45-25-27(4)53-38-35(36(42-44(38)8)39(48)50-13-3)28-17-20-32-30(24-28)31(41-47(32)34-16-14-15-22-51-34)19-18-29-33(26-45)46(43-37(29)49-12-2)21-23-52-54(9,10)40(5,6)7/h17-20,24,27,34H,11-16,21-23,25-26H2,1-10H3/b19-18+/t27-,34?/m0/s1.

What are the key properties of ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate?

ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate has a molecular weight of 762.04 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8S,17Z)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-15-ethoxy-10-ethyl-5,8-dimethyl-21-(oxan-2-yl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-3-carboxylate is sourced from PubChem (CID 176889465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).