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

C53H61N3O8 — CID 162947171

IUPAC(2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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
SMILESCOc1cc(CC[C@@H](O)[C@@H]2C(=O)C[C@H](c3cc(O)c(O)c(OCCCC(C)C)c3)CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@]23CCC[C@@H]3Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C53H61N3O8/c1-32(2)7-6-24-64-49-29-36(28-47(61)52(49)62)34-12-15-42-41-16-14-40(57)26-35(41)13-17-43(42)56-50-31-38(20-23-55-50)53(21-4-8-37(53)30-39-9-5-22-54-39)51(46(60)27-34)45(59)19-11-33-10-18-44(58)48(25-33)63-3/h5,9-10,13-14,16-18,20,22-23,25-26,28-29,31-32,34,37,45,51,54,57-59,61-62H,4,6-8,11-12,15,19,21,24,27,30H2,1-3H3,(H,55,56)/t34-,37-,45-,51-,53-/m1/s1
InChIKeyVNMBEVALMFSPND-WXCUZHARSA-N
MW868.08 g/mol
LogP10.53
Rot. Bonds13

About (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 162947171) has the molecular formula C53H61N3O8 and a molecular weight of 868.08 g/mol. Its IUPAC name is (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 CID162947171
Molecular FormulaC53H61N3O8
Molecular Weight868.08 g/mol
Exact Mass867.45
IUPAC Name(2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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
SMILESCOc1cc(CC[C@@H](O)[C@@H]2C(=O)C[C@H](c3cc(O)c(O)c(OCCCC(C)C)c3)CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@]23CCC[C@@H]3Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C53H61N3O8/c1-32(2)7-6-24-64-49-29-36(28-47(61)52(49)62)34-12-15-42-41-16-14-40(57)26-35(41)13-17-43(42)56-50-31-38(20-23-55-50)53(21-4-8-37(53)30-39-9-5-22-54-39)51(46(60)27-34)45(59)19-11-33-10-18-44(58)48(25-33)63-3/h5,9-10,13-14,16-18,20,22-23,25-26,28-29,31-32,34,37,45,51,54,57-59,61-62H,4,6-8,11-12,15,19,21,24,27,30H2,1-3H3,(H,55,56)/t34-,37-,45-,51-,53-/m1/s1
InChIKeyVNMBEVALMFSPND-WXCUZHARSA-N
XLogP10.53
TPSA177.39 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.08
LogP ≤ 510.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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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Related Compounds

15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 162908966
15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-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 162947168
(2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-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 162966828
15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 163138095
15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]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 162810102
(2'S,3'S,15R,18S,19R)-15-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-3',8-dihydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(pyrrol-1-id-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 162887199
(2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2'-(pyrrol-1-id-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 162966827
12-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-19-hydroxy-9-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,4-diazapentacyclo[15.6.2.13,7.014,24.021,25]hexacosa-1(24),3,5,7(26),15,17(25),18,20,22-nonaene-8,1'-cyclopentane]-10-one
CID 162795237
15-(3,4-dihydroxy-5-methoxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-2'-(pyrrol-1-id-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 162793586
15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-3',8-dihydroxy-18-[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(23),3(12),4,6(11),7,9,20(24),21-octaene-19,1'-cyclopentane]-17-one
CID 162973847
(2'R,3'S,13R,15R,18R,19S)-15-[3,4-dihydroxy-5-[[(1R,5R)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',8-dihydroxy-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 162795405
15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[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 162795403

Frequently Asked Questions

What is the IUPAC name of (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 162947171) is (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 COc1cc(CC[C@@H](O)[C@@H]2C(=O)C[C@H](c3cc(O)c(O)c(OCCCC(C)C)c3)CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@]23CCC[C@@H]3Cc2ccc[nH]2)ccc1O.
What is the InChIKey of (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 VNMBEVALMFSPND-WXCUZHARSA-N. The full InChI is InChI=1S/C53H61N3O8/c1-32(2)7-6-24-64-49-29-36(28-47(61)52(49)62)34-12-15-42-41-16-14-40(57)26-35(41)13-17-43(42)56-50-31-38(20-23-55-50)53(21-4-8-37(53)30-39-9-5-22-54-39)51(46(60)27-34)45(59)19-11-33-10-18-44(58)48(25-33)63-3/h5,9-10,13-14,16-18,20,22-23,25-26,28-29,31-32,34,37,45,51,54,57-59,61-62H,4,6-8,11-12,15,19,21,24,27,30H2,1-3H3,(H,55,56)/t34-,37-,45-,51-,53-/m1/s1.
What are the key properties of (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 868.08 g/mol, XLogP of 10.53, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,15R,18R,19S)-15-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-8-hydroxy-18-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-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 162947171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).