6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene

C47H29NOS2 — CID 163441912

About 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene

6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene (PubChem CID 163441912) has the molecular formula C47H29NOS2 and a molecular weight of 687.89 g/mol. Its IUPAC name is 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene.

Molecular Properties

• Compound Name: 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene
• PubChem CID: 163441912
• Molecular Formula: C47H29NOS2
• Molecular Weight: 687.89 g/mol
• Exact Mass: 687.17
• IUPAC Name: 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene
• SMILES: CC1C=Cc2c(sc3c2ccc2c3ccc3c4ccc(/C=C/c5ccc6c(c5)oc5c6ccc6c5ccc5c7ccccc7sc56)cc4[nH]c32)C1
• InChI: InChI=1S/C47H29NOS2/c1-25-6-11-31-37-18-15-33-38(46(37)51-43(31)22-25)19-14-32-28-12-9-26(23-40(28)48-44(32)33)7-8-27-10-13-29-34-16-21-39-35(45(34)49-41(29)24-27)17-20-36-30-4-2-3-5-42(30)50-47(36)39/h2-21,23-25,48H,22H2,1H3/b8-7+
• InChIKey: AZGSMNCOALELRW-BQYQJAHWSA-N
• XLogP: 14.49
• TPSA: 28.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.89
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene?

The IUPAC name of 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene (CID 163441912) is 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene.

What is the SMILES notation for 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene?

The canonical SMILES for 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene is CC1C=Cc2c(sc3c2ccc2c3ccc3c4ccc(/C=C/c5ccc6c(c5)oc5c6ccc6c5ccc5c7ccccc7sc56)cc4[nH]c32)C1.

What is the InChIKey of 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene?

The InChIKey is AZGSMNCOALELRW-BQYQJAHWSA-N. The full InChI is InChI=1S/C47H29NOS2/c1-25-6-11-31-37-18-15-33-38(46(37)51-43(31)22-25)19-14-32-28-12-9-26(23-40(28)48-44(32)33)7-8-27-10-13-29-34-16-21-39-35(45(34)49-41(29)24-27)17-20-36-30-4-2-3-5-42(30)50-47(36)39/h2-21,23-25,48H,22H2,1H3/b8-7+.

What are the key properties of 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene?

6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene has a molecular weight of 687.89 g/mol, XLogP of 14.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-18-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-6-yl)ethenyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),7,11,14(22),16(21),17,19,23-decaene is sourced from PubChem (CID 163441912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).