(47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene

C43H26O3S3 — CID 143837258

About (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene

(47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene (PubChem CID 143837258) has the molecular formula C43H26O3S3 and a molecular weight of 686.88 g/mol. Its IUPAC name is (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene.

Molecular Properties

• Compound Name: (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene
• PubChem CID: 143837258
• Molecular Formula: C43H26O3S3
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.10
• IUPAC Name: (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene
• SMILES: C[C@H]1CSC2=C1c1c(c3c4ccsc4c4c(c3c3c5ccsc5c5oc6ccccc6c5c13)C1C=CC=CC1O4)C1c3ccccc3OC21
• InChI: InChI=1S/C43H26O3S3/c1-19-18-49-43-28(19)34-36-29(23-14-17-48-42(23)39-32(36)21-9-3-6-12-26(21)45-39)35-30(37(34)33-22-10-4-7-13-27(22)46-40(33)43)24-15-16-47-41(24)38-31(35)20-8-2-5-11-25(20)44-38/h2-17,19-20,25,33,40H,18H2,1H3/t19-,20?,25?,33?,40?/m0/s1
• InChIKey: CBAYWHIYRPNOBG-HMVUZXLXSA-N
• XLogP: 12.29
• TPSA: 31.60 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene?

The IUPAC name of (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene (CID 143837258) is (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene.

What is the SMILES notation for (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene?

The canonical SMILES for (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene is C[C@H]1CSC2=C1c1c(c3c4ccsc4c4c(c3c3c5ccsc5c5oc6ccccc6c5c13)C1C=CC=CC1O4)C1c3ccccc3OC21.

What is the InChIKey of (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene?

The InChIKey is CBAYWHIYRPNOBG-HMVUZXLXSA-N. The full InChI is InChI=1S/C43H26O3S3/c1-19-18-49-43-28(19)34-36-29(23-14-17-48-42(23)39-32(36)21-9-3-6-12-26(21)45-39)35-30(37(34)33-22-10-4-7-13-27(22)46-40(33)43)24-15-16-47-41(24)38-31(35)20-8-2-5-11-25(20)44-38/h2-17,19-20,25,33,40H,18H2,1H3/t19-,20?,25?,33?,40?/m0/s1.

What are the key properties of (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene?

(47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene has a molecular weight of 686.88 g/mol, XLogP of 12.29, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene is sourced from PubChem (CID 143837258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).