(1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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

C56H61NO9S4 — CID 162795104

About (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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

(1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 162795104) has the molecular formula C56H61NO9S4 and a molecular weight of 1020.37 g/mol. Its IUPAC name is (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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: (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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: 162795104
• Molecular Formula: C56H61NO9S4
• Molecular Weight: 1020.37 g/mol
• Exact Mass: 1019.32
• IUPAC Name: (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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@H]1CN[C@@H]2c3cccc(c3)Cc3c(O)c(CC(C)C)cc(-c4oc5cc(O)c6c(c5c(=O)c4O)O[C@@H]4C[C@H]5c7c-6cc(CCCO)c6cccc(c76)[C@@H](SSCCC[C@H]4O)[C@H]5O)c3CSS[C@H]2C1
• InChI: InChI=1S/C56H61NO9S4/c1-4-28-20-44-49(57-25-28)31-10-5-9-29(18-31)19-35-39(26-68-69-44)36(22-32(50(35)61)17-27(2)3)54-53(64)52(63)48-43(66-54)24-41(60)47-37-21-30(11-7-15-58)33-12-6-13-34-45(33)46(37)38-23-42(65-55(47)48)40(59)14-8-16-67-70-56(34)51(38)62/h5-6,9-10,12-13,18,21-22,24,27-28,38,40,42,44,49,51,56-62,64H,4,7-8,11,14-17,19-20,23,25-26H2,1-3H3/t28-,38+,40-,42-,44+,49-,51+,56-/m1/s1
• InChIKey: YAALBGSLXRGCCJ-JYBWJXEOSA-N
• XLogP: 11.62
• TPSA: 172.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1020.37
LogP ≤ 5	11.62
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 (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 162795104) is (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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@H]1CN[C@@H]2c3cccc(c3)Cc3c(O)c(CC(C)C)cc(-c4oc5cc(O)c6c(c5c(=O)c4O)O[C@@H]4C[C@H]5c7c-6cc(CCCO)c6cccc(c76)[C@@H](SSCCC[C@H]4O)[C@H]5O)c3CSS[C@H]2C1.

What is the InChIKey of (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 YAALBGSLXRGCCJ-JYBWJXEOSA-N. The full InChI is InChI=1S/C56H61NO9S4/c1-4-28-20-44-49(57-25-28)31-10-5-9-29(18-31)19-35-39(26-68-69-44)36(22-32(50(35)61)17-27(2)3)54-53(64)52(63)48-43(66-54)24-41(60)47-37-21-30(11-7-15-58)33-12-6-13-34-45(33)46(37)38-23-42(65-55(47)48)40(59)14-8-16-67-70-56(34)51(38)62/h5-6,9-10,12-13,18,21-22,24,27-28,38,40,42,44,49,51,56-62,64H,4,7-8,11,14-17,19-20,23,25-26H2,1-3H3/t28-,38+,40-,42-,44+,49-,51+,56-/m1/s1.

What are the key properties of (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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?

(1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 1020.37 g/mol, XLogP of 11.62, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,23R,24R,30R,31S)-17-[(2R,5R,7S)-5-ethyl-15-hydroxy-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-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 162795104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).