(1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

C53H71BrN2O13 — CID 10079727

About (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one

(1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (PubChem CID 10079727) has the molecular formula C53H71BrN2O13 and a molecular weight of 1024.06 g/mol. Its IUPAC name is (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

Molecular Properties

• Compound Name: (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
• PubChem CID: 10079727
• Molecular Formula: C53H71BrN2O13
• Molecular Weight: 1024.06 g/mol
• Exact Mass: 1022.41
• IUPAC Name: (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
• SMILES: C=C1C[C@H]2C/C=C\C(=O)O[C@@H]3[C@H](C)[C@H](C/C=C/c4nc(co4)[C@@H]4C[C@H](O)C[C@H](C[C@H](C1)O2)O4)O[C@H](/C(C)=C/c1coc(CC2(O)CC(OC)CC(C(O)/C=C(C)/C=C/C(C/C=C/Br)OC)O2)n1)[C@H]3C
• InChI: InChI=1S/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38?,39-,40+,41-,42?,44?,45+,46+,47?,51-,52-,53?/m1/s1
• InChIKey: RIMCCZQKPGAGSV-YBZBJDATSA-N
• XLogP: 8.76
• TPSA: 194.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.06
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The IUPAC name of (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one (CID 10079727) is (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one.

What is the SMILES notation for (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The canonical SMILES for (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is C=C1C[C@H]2C/C=C\C(=O)O[C@@H]3[C@H](C)[C@H](C/C=C/c4nc(co4)[C@@H]4C[C@H](O)C[C@H](C[C@H](C1)O2)O4)O[C@H](/C(C)=C/c1coc(CC2(O)CC(OC)CC(C(O)/C=C(C)/C=C/C(C/C=C/Br)OC)O2)n1)[C@H]3C.

What is the InChIKey of (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

The InChIKey is RIMCCZQKPGAGSV-YBZBJDATSA-N. The full InChI is InChI=1S/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38?,39-,40+,41-,42?,44?,45+,46+,47?,51-,52-,53?/m1/s1.

What are the key properties of (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one?

(1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one has a molecular weight of 1024.06 g/mol, XLogP of 8.76, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6E,9S,11S,12S,13R,16Z,19R,23S,25R,27R,31R)-11-[(E)-1-[2-[[6-[(2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one is sourced from PubChem (CID 10079727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).