(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

C55H62N3O8- — CID 162966827

IUPAC(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
SMILESCC(C)CCCOc1cc([C@@H]2CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@]3(CCC[C@@H]3Cc3ccc[n-]3)[C@H]([C@H](O)CCc3ccc(O)c4c3CCCO4)C(=O)C2)cc(O)c1O
InChIInChI=1S/C55H62N3O8/c1-33(2)7-5-25-65-50-30-37(29-49(63)53(50)64)35-11-16-44-42-17-15-41(59)27-36(42)12-18-45(44)58-51-32-39(21-24-57-51)55(22-3-8-38(55)31-40-9-4-23-56-40)52(48(62)28-35)46(60)19-13-34-14-20-47(61)54-43(34)10-6-26-66-54/h4,9,12,14-15,17-18,20-21,23-24,27,29-30,32-33,35,38,46,52,59-61,63-64H,3,5-8,10-11,13,16,19,22,25-26,28,31H2,1-2H3,(H,57,58)/q-1/t35-,38-,46-,52-,55-/m1/s1
InChIKeyVMZUUQZWECRWAH-JWYNUERCSA-N
MW893.11 g/mol
LogP10.48
Rot. Bonds12

About (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

(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 (PubChem CID 162966827) has the molecular formula C55H62N3O8- and a molecular weight of 893.11 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-(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.

Molecular Properties

Compound Name(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
PubChem CID162966827
Molecular FormulaC55H62N3O8-
Molecular Weight893.11 g/mol
Exact Mass892.45
IUPAC Name(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
SMILESCC(C)CCCOc1cc([C@@H]2CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@]3(CCC[C@@H]3Cc3ccc[n-]3)[C@H]([C@H](O)CCc3ccc(O)c4c3CCCO4)C(=O)C2)cc(O)c1O
InChIInChI=1S/C55H62N3O8/c1-33(2)7-5-25-65-50-30-37(29-49(63)53(50)64)35-11-16-44-42-17-15-41(59)27-36(42)12-18-45(44)58-51-32-39(21-24-57-51)55(22-3-8-38(55)31-40-9-4-23-56-40)52(48(62)28-35)46(60)19-13-34-14-20-47(61)54-43(34)10-6-26-66-54/h4,9,12,14-15,17-18,20-21,23-24,27,29-30,32-33,35,38,46,52,59-61,63-64H,3,5-8,10-11,13,16,19,22,25-26,28,31H2,1-2H3,(H,57,58)/q-1/t35-,38-,46-,52-,55-/m1/s1
InChIKeyVMZUUQZWECRWAH-JWYNUERCSA-N
XLogP10.48
TPSA175.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.11
LogP ≤ 510.48
H-Bond Donors ≤ 56
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-(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 with MolForge

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Related Compounds

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
(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-(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
15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-8-hydroxy-18-[1-hydroxy-3-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)propyl]-13-(methylaminomethyl)-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 162819326
(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
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
(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
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
1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one
CID 162795117
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'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
15-(3-cyclohexyloxy-4,5-dihydroxyphenyl)-8-hydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)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 162905319

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-(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?
The IUPAC name of (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) is (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.
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-(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?
The canonical SMILES for (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 is CC(C)CCCOc1cc([C@@H]2CCc3c(ccc4cc(O)ccc34)Nc3cc(ccn3)[C@]3(CCC[C@@H]3Cc3ccc[n-]3)[C@H]([C@H](O)CCc3ccc(O)c4c3CCCO4)C(=O)C2)cc(O)c1O.
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-(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?
The InChIKey is VMZUUQZWECRWAH-JWYNUERCSA-N. The full InChI is InChI=1S/C55H62N3O8/c1-33(2)7-5-25-65-50-30-37(29-49(63)53(50)64)35-11-16-44-42-17-15-41(59)27-36(42)12-18-45(44)58-51-32-39(21-24-57-51)55(22-3-8-38(55)31-40-9-4-23-56-40)52(48(62)28-35)46(60)19-13-34-14-20-47(61)54-43(34)10-6-26-66-54/h4,9,12,14-15,17-18,20-21,23-24,27,29-30,32-33,35,38,46,52,59-61,63-64H,3,5-8,10-11,13,16,19,22,25-26,28,31H2,1-2H3,(H,57,58)/q-1/t35-,38-,46-,52-,55-/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-(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?
(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 has a molecular weight of 893.11 g/mol, XLogP of 10.48, 12 rotatable bonds, 6 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-(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 is sourced from PubChem (CID 162966827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).