12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

C34H43NO6S2 — CID 162982068

About 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (PubChem CID 162982068) has the molecular formula C34H43NO6S2 and a molecular weight of 625.85 g/mol. Its IUPAC name is 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.

Molecular Properties

• Compound Name: 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
• PubChem CID: 162982068
• Molecular Formula: C34H43NO6S2
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.25
• IUPAC Name: 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
• SMILES: COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSCC(O)CCC(OCNC1CCCCC1)CC(=O)CC2
• InChI: InChI=1S/C34H43NO6S2/c1-40-34-32(39)16-10-23-8-12-25(36)17-28(41-21-35-24-5-3-2-4-6-24)14-13-27(38)19-42-43-20-31-29(33(23)34)15-9-22-7-11-26(37)18-30(22)31/h7,9-11,15-16,18,24,27-28,35,37-39H,2-6,8,12-14,17,19-21H2,1H3
• InChIKey: RLIQSQSUXRIOGJ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

The IUPAC name of 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (CID 162982068) is 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.

What is the SMILES notation for 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

The canonical SMILES for 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSCC(O)CCC(OCNC1CCCCC1)CC(=O)CC2.

What is the InChIKey of 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

The InChIKey is RLIQSQSUXRIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO6S2/c1-40-34-32(39)16-10-23-8-12-25(36)17-28(41-21-35-24-5-3-2-4-6-24)14-13-27(38)19-42-43-20-31-29(33(23)34)15-9-22-7-11-26(37)18-30(22)31/h7,9-11,15-16,18,24,27-28,35,37-39H,2-6,8,12-14,17,19-21H2,1H3.

What are the key properties of 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?

12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one has a molecular weight of 625.85 g/mol, XLogP of 7.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is sourced from PubChem (CID 162982068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).