17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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

C57H63NO9S4 — CID 162865244

About 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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

17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 162865244) has the molecular formula C57H63NO9S4 and a molecular weight of 1034.40 g/mol. Its IUPAC name is 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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: 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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: 162865244
• Molecular Formula: C57H63NO9S4
• Molecular Weight: 1034.40 g/mol
• Exact Mass: 1033.34
• IUPAC Name: 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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: CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)OC2CC3c5c-4cc(CCCO)c4cccc(c54)C(SSCCCC2O)C3O)c2c(c1O)Cc1cccc(c1)C(NC1CCCCC1)CSSC2
• InChI: InChI=1S/C57H63NO9S4/c1-29(2)20-33-24-38(41-27-69-70-28-42(58-34-13-4-3-5-14-34)32-11-6-10-30(21-32)22-37(41)51(33)62)55-54(65)53(64)50-46(67-55)26-44(61)49-39-23-31(12-8-18-59)35-15-7-16-36-47(35)48(39)40-25-45(66-56(49)50)43(60)17-9-19-68-71-57(36)52(40)63/h6-7,10-11,15-16,21,23-24,26,29,34,40,42-43,45,52,57-63,65H,3-5,8-9,12-14,17-20,22,25,27-28H2,1-2H3
• InChIKey: LNRFRRHHKDKHJL-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 172.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.40
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 162865244) is 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)OC2CC3c5c-4cc(CCCO)c4cccc(c54)C(SSCCCC2O)C3O)c2c(c1O)Cc1cccc(c1)C(NC1CCCCC1)CSSC2.

What is the InChIKey of 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 LNRFRRHHKDKHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63NO9S4/c1-29(2)20-33-24-38(41-27-69-70-28-42(58-34-13-4-3-5-14-34)32-11-6-10-30(21-32)22-37(41)51(33)62)55-54(65)53(64)50-46(67-55)26-44(61)49-39-23-31(12-8-18-59)35-15-7-16-36-47(35)48(39)40-25-45(66-56(49)50)43(60)17-9-19-68-71-57(36)52(40)63/h6-7,10-11,15-16,21,23-24,26,29,34,40,42-43,45,52,57-63,65H,3-5,8-9,12-14,17-20,22,25,27-28H2,1-2H3.

What are the key properties of 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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?

17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 1034.40 g/mol, XLogP of 12.16, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-13,18,24,31-tetrahydroxy-9-(3-hydroxypropyl)-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 162865244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).