(2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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

C50H58N4O8 — CID 163137314

About (2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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 163137314) has the molecular formula C50H58N4O8 and a molecular weight of 843.03 g/mol. Its IUPAC name is (2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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: 163137314
• Molecular Formula: C50H58N4O8
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.43
• IUPAC Name: (2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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)c(OC)c2)[C@]2(CCC[C@H]2Cc2ccc[nH]2)C2=CCNC(=C2)Nc2ccc3cc(O)ccc3c21
• InChI: InChI=1S/C50H58N4O8/c1-51-28-33-21-31(32-24-43(59)49(60)45(25-32)62-3)23-42(58)48(41(57)15-9-29-8-14-40(56)44(20-29)61-2)50(17-4-6-34(50)26-36-7-5-18-52-36)35-16-19-53-46(27-35)54-39-13-10-30-22-37(55)11-12-38(30)47(33)39/h5,7-8,10-14,16,18,20,22,24-25,27,31,33-34,41,48,51-57,59-60H,4,6,9,15,17,19,21,23,26,28H2,1-3H3/t31-,33-,34-,41+,48-,50-/m0/s1
• InChIKey: ILKKBHCMCACZDH-YPZQSFJDSA-N
• XLogP: 7.88
• TPSA: 188.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	7.88
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'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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 163137314) is (2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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)c(OC)c2)[C@]2(CCC[C@H]2Cc2ccc[nH]2)C2=CCNC(=C2)Nc2ccc3cc(O)ccc3c21.

What is the InChIKey of (2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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 ILKKBHCMCACZDH-YPZQSFJDSA-N. The full InChI is InChI=1S/C50H58N4O8/c1-51-28-33-21-31(32-24-43(59)49(60)45(25-32)62-3)23-42(58)48(41(57)15-9-29-8-14-40(56)44(20-29)61-2)50(17-4-6-34(50)26-36-7-5-18-52-36)35-16-19-53-46(27-35)54-39-13-10-30-22-37(55)11-12-38(30)47(33)39/h5,7-8,10-14,16,18,20,22,24-25,27,31,33-34,41,48,51-57,59-60H,4,6,9,15,17,19,21,23,26,28H2,1-3H3/t31-,33-,34-,41+,48-,50-/m0/s1.

What are the key properties of (2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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 843.03 g/mol, XLogP of 7.88, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,13R,15S,18S,19R)-15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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 163137314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).