17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione

C46H65NO8S2 — CID 163085556

About 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione

17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione (PubChem CID 163085556) has the molecular formula C46H65NO8S2 and a molecular weight of 824.16 g/mol. Its IUPAC name is 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione.

Molecular Properties

• Compound Name: 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
• PubChem CID: 163085556
• Molecular Formula: C46H65NO8S2
• Molecular Weight: 824.16 g/mol
• Exact Mass: 823.42
• IUPAC Name: 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
• SMILES: CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C45CSSCC6CCCCC67CCN(C7=O)c6cc(O)cc(c6)CCC12CCC3C4(C)CC(O)C(O)C5
• InChI: InChI=1S/C46H65NO8S2/c1-26(2)27(3)38-39(55-38)42(5,53)36-11-15-46(54)33-21-37(51)45-23-35(50)34(49)22-41(45,4)32(33)10-14-44(36,46)13-9-28-18-30(20-31(48)19-28)47-17-16-43(40(47)52)12-7-6-8-29(43)24-56-57-25-45/h18-21,26-27,29,32,34-36,38-39,48-50,53-54H,6-17,22-25H2,1-5H3
• InChIKey: XUHVNZPANIRAIJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 151.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.16
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?

The IUPAC name of 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione (CID 163085556) is 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione.

What is the SMILES notation for 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?

The canonical SMILES for 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione is CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C45CSSCC6CCCCC67CCN(C7=O)c6cc(O)cc(c6)CCC12CCC3C4(C)CC(O)C(O)C5.

What is the InChIKey of 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?

The InChIKey is XUHVNZPANIRAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65NO8S2/c1-26(2)27(3)38-39(55-38)42(5,53)36-11-15-46(54)33-21-37(51)45-23-35(50)34(49)22-41(45,4)32(33)10-14-44(36,46)13-9-28-18-30(20-31(48)19-28)47-17-16-43(40(47)52)12-7-6-8-29(43)24-56-57-25-45/h18-21,26-27,29,32,34-36,38-39,48-50,53-54H,6-17,22-25H2,1-5H3.

What are the key properties of 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?

17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione has a molecular weight of 824.16 g/mol, XLogP of 7.00, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione is sourced from PubChem (CID 163085556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).