(8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid

C27H30N6O5 — CID 170618233

About (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid

(8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid (PubChem CID 170618233) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid.

Molecular Properties

• Compound Name: (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid
• PubChem CID: 170618233
• Molecular Formula: C27H30N6O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid
• SMILES: C[C@H]1CCOc2c(c(C(=O)O)nn2C)/C=C/c2nn(C3CCCCO3)c3ccc(cc23)-c2cnn(C)c2O1
• InChI: InChI=1S/C27H30N6O5/c1-16-11-13-37-25-18(24(27(34)35)30-32(25)3)8-9-21-19-14-17(20-15-28-31(2)26(20)38-16)7-10-22(19)33(29-21)23-6-4-5-12-36-23/h7-10,14-16,23H,4-6,11-13H2,1-3H3,(H,34,35)/b9-8+/t16-,23?/m0/s1
• InChIKey: OWZFUCKGAYONKZ-IHIVYEDMSA-N
• XLogP: 4.29
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid?

The IUPAC name of (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid (CID 170618233) is (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid.

What is the SMILES notation for (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid?

The canonical SMILES for (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid is C[C@H]1CCOc2c(c(C(=O)O)nn2C)/C=C/c2nn(C3CCCCO3)c3ccc(cc23)-c2cnn(C)c2O1.

What is the InChIKey of (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid?

The InChIKey is OWZFUCKGAYONKZ-IHIVYEDMSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-16-11-13-37-25-18(24(27(34)35)30-32(25)3)8-9-21-19-14-17(20-15-28-31(2)26(20)38-16)7-10-22(19)33(29-21)23-6-4-5-12-36-23/h7-10,14-16,23H,4-6,11-13H2,1-3H3,(H,34,35)/b9-8+/t16-,23?/m0/s1.

What are the key properties of (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid?

(8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid is sourced from PubChem (CID 170618233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).