(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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one

C50H56N4O8 — CID 162791749

IUPAC(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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
SMILESCNC[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)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21
InChIInChI=1S/C50H56N4O8/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/h5,7-8,10-14,16,18-20,22,24-25,27,31,33-34,41,48,51-52,55-57,59-60H,4,6,9,15,17,21,23,26,28H2,1-3H3,(H,53,54)/t31-,33-,34-,41+,48-,50-/m0/s1
InChIKeyAOIWTFOVVKGYFS-YPZQSFJDSA-N
MW841.02 g/mol
LogP8.49
Rot. Bonds11

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(23),3(12),4,6(11),7,9,20(24),21-octaene-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one (PubChem CID 162791749) has the molecular formula C50H56N4O8 and a molecular weight of 841.02 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(23),3(12),4,6(11),7,9,20(24),21-octaene-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
PubChem CID162791749
Molecular FormulaC50H56N4O8
Molecular Weight841.02 g/mol
Exact Mass840.41
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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
SMILESCNC[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)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21
InChIInChI=1S/C50H56N4O8/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/h5,7-8,10-14,16,18-20,22,24-25,27,31,33-34,41,48,51-52,55-57,59-60H,4,6,9,15,17,21,23,26,28H2,1-3H3,(H,53,54)/t31-,33-,34-,41+,48-,50-/m0/s1
InChIKeyAOIWTFOVVKGYFS-YPZQSFJDSA-N
XLogP8.49
TPSA189.42 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 58.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one with MolForge

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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(23),3(12),4,6(11),7,9,20(24),21-octaene-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one (CID 162791749) 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(23),3(12),4,6(11),7,9,20(24),21-octaene-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(23),3(12),4,6(11),7,9,20(24),21-octaene-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(23),3(12),4,6(11),7,9,20(24),21-octaene-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)c2ccnc(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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one?
The InChIKey is AOIWTFOVVKGYFS-YPZQSFJDSA-N. The full InChI is InChI=1S/C50H56N4O8/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/h5,7-8,10-14,16,18-20,22,24-25,27,31,33-34,41,48,51-52,55-57,59-60H,4,6,9,15,17,21,23,26,28H2,1-3H3,(H,53,54)/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(23),3(12),4,6(11),7,9,20(24),21-octaene-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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one has a molecular weight of 841.02 g/mol, XLogP of 8.49, 11 rotatable bonds, 8 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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one is sourced from PubChem (CID 162791749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).