(15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one

C41H42N2O8 — CID 162810455

About (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one

(15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one (PubChem CID 162810455) has the molecular formula C41H42N2O8 and a molecular weight of 690.79 g/mol. Its IUPAC name is (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one.

Molecular Properties

• Compound Name: (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one
• PubChem CID: 162810455
• Molecular Formula: C41H42N2O8
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.29
• IUPAC Name: (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one
• SMILES: COc1cc([C@H]2CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)C[C@@H]([C@H](O)CCc3ccc(O)c4c3CCCO4)C(=O)C2)cc(O)c1O
• InChI: InChI=1S/C41H42N2O8/c1-50-38-22-27(21-37(48)40(38)49)25-4-9-31-29-10-8-28(44)19-26(29)5-11-33(31)43-39-18-23(14-15-42-39)17-32(36(47)20-25)34(45)12-6-24-7-13-35(46)41-30(24)3-2-16-51-41/h5,7-8,10-11,13-15,18-19,21-22,25,32,34,44-46,48-49H,2-4,6,9,12,16-17,20H2,1H3,(H,42,43)/t25-,32-,34+/m0/s1
• InChIKey: VPUYLIXDQJRAID-VCKLDIBTSA-N
• XLogP: 6.98
• TPSA: 161.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

The IUPAC name of (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one (CID 162810455) is (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one.

What is the SMILES notation for (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

The canonical SMILES for (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one is COc1cc([C@H]2CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)C[C@@H]([C@H](O)CCc3ccc(O)c4c3CCCO4)C(=O)C2)cc(O)c1O.

What is the InChIKey of (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

The InChIKey is VPUYLIXDQJRAID-VCKLDIBTSA-N. The full InChI is InChI=1S/C41H42N2O8/c1-50-38-22-27(21-37(48)40(38)49)25-4-9-31-29-10-8-28(44)19-26(29)5-11-33(31)43-39-18-23(14-15-42-39)17-32(36(47)20-25)34(45)12-6-24-7-13-35(46)41-30(24)3-2-16-51-41/h5,7-8,10-11,13-15,18-19,21-22,25,32,34,44-46,48-49H,2-4,6,9,12,16-17,20H2,1H3,(H,42,43)/t25-,32-,34+/m0/s1.

What are the key properties of (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one?

(15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one has a molecular weight of 690.79 g/mol, XLogP of 6.98, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,18S)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(23),3(12),4,6(11),7,9,20(24),21-octaen-17-one is sourced from PubChem (CID 162810455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).