4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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

C36H41NO5S2 — CID 163063738

About 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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

4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 163063738) has the molecular formula C36H41NO5S2 and a molecular weight of 631.86 g/mol. Its IUPAC name is 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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: 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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: 163063738
• Molecular Formula: C36H41NO5S2
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.24
• IUPAC Name: 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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)cc3c1CSSCCCCC(OCNCCc1ccccc1)CC(=O)CC2
• InChI: InChI=1S/C36H41NO5S2/c1-41-36-34(40)17-13-27-11-15-28(38)21-30(42-24-37-19-18-25-7-3-2-4-8-25)9-5-6-20-43-44-23-33-31(35(27)36)16-12-26-10-14-29(39)22-32(26)33/h2-4,7-8,10,12-14,16-17,22,30,37,39-40H,5-6,9,11,15,18-21,23-24H2,1H3
• InChIKey: HXGNZGYOHWNLLG-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 163063738) is 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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)cc3c1CSSCCCCC(OCNCCc1ccccc1)CC(=O)CC2.

What is the InChIKey of 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 HXGNZGYOHWNLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO5S2/c1-41-36-34(40)17-13-27-11-15-28(38)21-30(42-24-37-19-18-25-7-3-2-4-8-25)9-5-6-20-43-44-23-33-31(35(27)36)16-12-26-10-14-29(39)22-32(26)33/h2-4,7-8,10,12-14,16-17,22,30,37,39-40H,5-6,9,11,15,18-21,23-24H2,1H3.

What are the key properties of 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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?

4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 631.86 g/mol, XLogP of 8.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)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 163063738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).