15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one

C56H59NO9S4 — CID 162795226

About 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one

15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one (PubChem CID 162795226) has the molecular formula C56H59NO9S4 and a molecular weight of 1018.35 g/mol. Its IUPAC name is 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one.

Molecular Properties

• Compound Name: 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one
• PubChem CID: 162795226
• Molecular Formula: C56H59NO9S4
• Molecular Weight: 1018.35 g/mol
• Exact Mass: 1017.31
• IUPAC Name: 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one
• SMILES: CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)OC2CC3c5c-4cc4c6c(ccc(c56)C(SSCCCC2O)C3O)CCC4CCO)c2c(c1O)Cc1cccc(c1)C1NCCCC1SSC2
• InChI: InChI=1S/C56H59NO9S4/c1-26(2)18-31-21-35(38-25-68-69-43-9-4-15-57-49(43)30-7-3-6-27(19-30)20-34(38)50(31)61)54-53(64)52(63)48-42(66-54)24-40(60)46-36-22-33-28(14-16-58)10-11-29-12-13-32-47(44(29)33)45(36)37-23-41(65-55(46)48)39(59)8-5-17-67-70-56(32)51(37)62/h3,6-7,12-13,19,21-22,24,26,28,37,39,41,43,49,51,56-62,64H,4-5,8-11,14-18,20,23,25H2,1-2H3
• InChIKey: BXOAWRDYMXKUKK-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 172.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.35
LogP ≤ 5	11.47
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 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

The IUPAC name of 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one (CID 162795226) is 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one.

What is the SMILES notation for 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

The canonical SMILES for 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one is CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)OC2CC3c5c-4cc4c6c(ccc(c56)C(SSCCCC2O)C3O)CCC4CCO)c2c(c1O)Cc1cccc(c1)C1NCCCC1SSC2.

What is the InChIKey of 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

The InChIKey is BXOAWRDYMXKUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59NO9S4/c1-26(2)18-31-21-35(38-25-68-69-43-9-4-15-57-49(43)30-7-3-6-27(19-30)20-34(38)50(31)61)54-53(64)52(63)48-42(66-54)24-40(60)46-36-22-33-28(14-16-58)10-11-29-12-13-32-47(44(29)33)45(36)37-23-41(65-55(46)48)39(59)8-5-17-67-70-56(32)51(37)62/h3,6-7,12-13,19,21-22,24,26,28,37,39,41,43,49,51,56-62,64H,4-5,8-11,14-18,20,23,25H2,1-2H3.

What are the key properties of 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one?

15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one has a molecular weight of 1018.35 g/mol, XLogP of 11.47, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 15,20,26,33-tetrahydroxy-10-(2-hydroxyethyl)-19-[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]-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-21-one is sourced from PubChem (CID 162795226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).