13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one

C49H49NO8S4 — CID 162795218

About 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one

13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one (PubChem CID 162795218) has the molecular formula C49H49NO8S4 and a molecular weight of 908.20 g/mol. Its IUPAC name is 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one.

Molecular Properties

• Compound Name: 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one
• PubChem CID: 162795218
• Molecular Formula: C49H49NO8S4
• Molecular Weight: 908.20 g/mol
• Exact Mass: 907.23
• IUPAC Name: 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one
• SMILES: CNC1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)OC3CC4c6c-5ccc5cccc(c65)C(SSCCCC3O)C4O)cc(CC(C)C)c(O)c2Cc2cccc1c2
• InChI: InChI=1S/C49H49NO8S4/c1-23(2)15-27-18-31(33-21-60-61-22-34(50-3)26-9-4-7-24(16-26)17-30(33)43(27)53)47-46(56)45(55)42-38(58-47)20-36(52)41-28-13-12-25-8-5-10-29-39(25)40(28)32-19-37(57-48(41)42)35(51)11-6-14-59-62-49(29)44(32)54/h4-5,7-10,12-13,16,18,20,23,32,34-35,37,44,49-54,56H,6,11,14-15,17,19,21-22H2,1-3H3
• InChIKey: BWSXWTIAMOWIFE-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 152.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	908.20
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?

The IUPAC name of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one (CID 162795218) is 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one.

What is the SMILES notation for 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?

The canonical SMILES for 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one is CNC1CSSCc2c(-c3oc4cc(O)c5c(c4c(=O)c3O)OC3CC4c6c-5ccc5cccc(c65)C(SSCCCC3O)C4O)cc(CC(C)C)c(O)c2Cc2cccc1c2.

What is the InChIKey of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?

The InChIKey is BWSXWTIAMOWIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49NO8S4/c1-23(2)15-27-18-31(33-21-60-61-22-34(50-3)26-9-4-7-24(16-26)17-30(33)43(27)53)47-46(56)45(55)42-38(58-47)20-36(52)41-28-13-12-25-8-5-10-29-39(25)40(28)32-19-37(57-48(41)42)35(51)11-6-14-59-62-49(29)44(32)54/h4-5,7-10,12-13,16,18,20,23,32,34-35,37,44,49-54,56H,6,11,14-15,17,19,21-22H2,1-3H3.

What are the key properties of 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one?

13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one has a molecular weight of 908.20 g/mol, XLogP of 10.53, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13,18,24,31-tetrahydroxy-17-[4-hydroxy-13-(methylamino)-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-16,22-dioxa-28,29-dithiaheptacyclo[21.8.1.02,11.03,8.04,30.012,21.015,20]dotriaconta-2(11),3(8),4,6,9,12(21),13,15(20),17-nonaen-19-one is sourced from PubChem (CID 162795218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).