15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone

C26H30N8O6S2 — CID 75170783

About 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone

15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone (PubChem CID 75170783) has the molecular formula C26H30N8O6S2 and a molecular weight of 614.71 g/mol. Its IUPAC name is 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone.

Molecular Properties

• Compound Name: 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone
• PubChem CID: 75170783
• Molecular Formula: C26H30N8O6S2
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.17
• IUPAC Name: 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone
• SMILES: CCC(C)C1NC(=O)c2nc(oc2C)C(C)NC(=O)c2csc(n2)C2CC3(O)C(NC(=O)N3C)N2C(=O)c2csc1n2
• InChI: InChI=1S/C26H30N8O6S2/c1-6-10(2)16-22-29-14(9-42-22)23(37)34-15(7-26(39)24(34)32-25(38)33(26)5)21-28-13(8-41-21)18(35)27-11(3)20-31-17(12(4)40-20)19(36)30-16/h8-11,15-16,24,39H,6-7H2,1-5H3,(H,27,35)(H,30,36)(H,32,38)
• InChIKey: ILKKLNFJSSYIIX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 182.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone?

The IUPAC name of 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone (CID 75170783) is 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone.

What is the SMILES notation for 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone?

The canonical SMILES for 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone is CCC(C)C1NC(=O)c2nc(oc2C)C(C)NC(=O)c2csc(n2)C2CC3(O)C(NC(=O)N3C)N2C(=O)c2csc1n2.

What is the InChIKey of 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone?

The InChIKey is ILKKLNFJSSYIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O6S2/c1-6-10(2)16-22-29-14(9-42-22)23(37)34-15(7-26(39)24(34)32-25(38)33(26)5)21-28-13(8-41-21)18(35)27-11(3)20-31-17(12(4)40-20)19(36)30-16/h8-11,15-16,24,39H,6-7H2,1-5H3,(H,27,35)(H,30,36)(H,32,38).

What are the key properties of 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone?

15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone has a molecular weight of 614.71 g/mol, XLogP of 2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-butan-2-yl-4-hydroxy-5,19,22-trimethyl-20-oxa-13,27-dithia-5,7,9,16,23,28,29,30-octazahexacyclo[23.2.1.111,14.118,21.02,9.04,8]triaconta-1(28),11,14(30),18,21(29),25-hexaene-6,10,17,24-tetrone is sourced from PubChem (CID 75170783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).