(12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate

C85H83NO11S4 — CID 162834046

About (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate

(12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate (PubChem CID 162834046) has the molecular formula C85H83NO11S4 and a molecular weight of 1422.86 g/mol. Its IUPAC name is (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate.

Molecular Properties

• Compound Name: (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate
• PubChem CID: 162834046
• Molecular Formula: C85H83NO11S4
• Molecular Weight: 1422.86 g/mol
• Exact Mass: 1421.48
• IUPAC Name: (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate
• SMILES: COc1cc2c(cc1O)C1CC(O)C3Cc4cc(O)c5cc4C4CC(CC(OC(C)=O)C(C2)C1(c1ccc2ccccc2c1)C43)OC(=O)C12c3ccc4cc(O)cc(c4c3)-c3cccc(c3)CNC3CCC4C6CCC1C(CSSC(O)CO5)C1C(C#CC3Cc3ccccc3CSSC41)C62
• InChI: InChI=1S/C85H83NO11S4/c1-43(87)96-75-35-57-34-65-63-37-77(73(90)30-52(63)28-66-72(89)38-69-64-36-74(91)76(94-2)31-53(64)29-70(75)84(69,81(65)66)54-17-14-45-9-3-4-11-47(45)26-54)95-40-78(92)100-99-42-67-68-22-20-58-59-21-23-71-50-16-19-60(79(67)82(59)101-98-41-51-12-6-5-10-46(51)25-50)80(58)85(68,83(93)97-57)55-18-15-49-27-56(88)33-62(61(49)32-55)48-13-7-8-44(24-48)39-86-71/h3-15,17-18,24,26-27,30-33,36-37,50,57-60,65-72,75,78-82,86,88-92H,20-23,25,28-29,34-35,38-42H2,1-2H3
• InChIKey: NDYQPVAXUXJFPX-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.86
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate?

The IUPAC name of (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate (CID 162834046) is (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate.

What is the SMILES notation for (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate?

The canonical SMILES for (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate is COc1cc2c(cc1O)C1CC(O)C3Cc4cc(O)c5cc4C4CC(CC(OC(C)=O)C(C2)C1(c1ccc2ccccc2c1)C43)OC(=O)C12c3ccc4cc(O)cc(c4c3)-c3cccc(c3)CNC3CCC4C6CCC1C(CSSC(O)CO5)C1C(C#CC3Cc3ccccc3CSSC41)C62.

What is the InChIKey of (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate?

The InChIKey is NDYQPVAXUXJFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H83NO11S4/c1-43(87)96-75-35-57-34-65-63-37-77(73(90)30-52(63)28-66-72(89)38-69-64-36-74(91)76(94-2)31-53(64)29-70(75)84(69,81(65)66)54-17-14-45-9-3-4-11-47(45)26-54)95-40-78(92)100-99-42-67-68-22-20-58-59-21-23-71-50-16-19-60(79(67)82(59)101-98-41-51-12-6-5-10-46(51)25-50)80(58)85(68,83(93)97-57)55-18-15-49-27-56(88)33-62(61(49)32-55)48-13-7-8-44(24-48)39-86-71/h3-15,17-18,24,26-27,30-33,36-37,50,57-60,65-72,75,78-82,86,88-92H,20-23,25,28-29,34-35,38-42H2,1-2H3.

What are the key properties of (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate?

(12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate has a molecular weight of 1422.86 g/mol, XLogP of 15.51, 3 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (12,50,54,59,64-pentahydroxy-65-methoxy-70-naphthalen-2-yl-5-oxo-4,52-dioxa-27,28,48,49-tetrathia-21-azaheptadecacyclo[51.18.2.23,69.27,10.115,19.126,40.06,41.06,45.09,14.022,37.025,42.030,35.056,72.058,71.061,70.062,67.046,76]nonaheptaconta-7,9(14),10,12,15,17,19(77),30,32,34,53,55,62,64,66,72,78-heptadecaen-38-yn-74-yl) acetate is sourced from PubChem (CID 162834046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).