(2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

C52H60N4O8 — CID 163134419

About (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

(2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (PubChem CID 163134419) has the molecular formula C52H60N4O8 and a molecular weight of 869.07 g/mol. Its IUPAC name is (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one.

Molecular Properties

• Compound Name: (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
• PubChem CID: 163134419
• Molecular Formula: C52H60N4O8
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.44
• IUPAC Name: (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
• SMILES: CNC[C@@H]1C[C@H](c2cc(O)c(O)c(OC)c2)CC(=O)[C@H]([C@H](O)CCc2ccc(O)c3c2CCCO3)[C@]2(CCC[C@@H]2Cc2ccc[nH]2)C2=CCNC(=C2)Nc2ccc3cc(O)ccc3c21
• InChI: InChI=1S/C52H60N4O8/c1-53-29-34-22-32(33-25-45(61)50(62)46(26-33)63-2)24-44(60)49(42(58)15-10-30-11-16-43(59)51-40(30)8-5-21-64-51)52(18-3-6-35(52)27-37-7-4-19-54-37)36-17-20-55-47(28-36)56-41-14-9-31-23-38(57)12-13-39(31)48(34)41/h4,7,9,11-14,16-17,19,23,25-26,28,32,34-35,42,49,53-59,61-62H,3,5-6,8,10,15,18,20-22,24,27,29H2,1-2H3/t32-,34-,35+,42+,49-,52-/m0/s1
• InChIKey: HJUFVSMDFBFCOM-KDHCUSMYSA-N
• XLogP: 8.20
• TPSA: 188.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The IUPAC name of (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (CID 163134419) is (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one.

What is the SMILES notation for (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The canonical SMILES for (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is CNC[C@@H]1C[C@H](c2cc(O)c(O)c(OC)c2)CC(=O)[C@H]([C@H](O)CCc2ccc(O)c3c2CCCO3)[C@]2(CCC[C@@H]2Cc2ccc[nH]2)C2=CCNC(=C2)Nc2ccc3cc(O)ccc3c21.

What is the InChIKey of (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

The InChIKey is HJUFVSMDFBFCOM-KDHCUSMYSA-N. The full InChI is InChI=1S/C52H60N4O8/c1-53-29-34-22-32(33-25-45(61)50(62)46(26-33)63-2)24-44(60)49(42(58)15-10-30-11-16-43(59)51-40(30)8-5-21-64-51)52(18-3-6-35(52)27-37-7-4-19-54-37)36-17-20-55-47(28-36)56-41-14-9-31-23-38(57)12-13-39(31)48(34)41/h4,7,9,11-14,16-17,19,23,25-26,28,32,34-35,42,49,53-59,61-62H,3,5-6,8,10,15,18,20-22,24,27,29H2,1-2H3/t32-,34-,35+,42+,49-,52-/m0/s1.

What are the key properties of (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?

(2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one has a molecular weight of 869.07 g/mol, XLogP of 8.20, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is sourced from PubChem (CID 163134419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).