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

C57H68N4O9 — CID 162973847

IUPAC15-[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
SMILESCNCC1CC(c2cc(O)c(O)c(OCCCC(C)C)c2)CC(=O)C(C(O)CCc2ccc(O)c3c2CCCO3)C2(CCC(O)C2Cc2ccc[nH]2)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21
InChIInChI=1S/C57H68N4O9/c1-33(2)7-5-23-69-51-29-37(28-50(67)55(51)68)36-25-38(32-58-3)53-42-14-13-41(62)26-35(42)10-15-45(53)61-52-30-39(19-22-60-52)57(20-18-46(63)44(57)31-40-8-4-21-59-40)54(49(66)27-36)47(64)16-11-34-12-17-48(65)56-43(34)9-6-24-70-56/h4,8,10,12-15,17,19,21-22,26,28-30,33,36,38,44,46-47,54,58-59,62-65,67-68H,5-7,9,11,16,18,20,23-25,27,31-32H2,1-3H3,(H,60,61)
InChIKeyNJFXXJLPNKAVTR-UHFFFAOYSA-N
MW953.19 g/mol
LogP9.58
Rot. Bonds14

About 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

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 (PubChem CID 162973847) has the molecular formula C57H68N4O9 and a molecular weight of 953.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-[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
PubChem CID162973847
Molecular FormulaC57H68N4O9
Molecular Weight953.19 g/mol
Exact Mass952.50
IUPAC Name15-[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
SMILESCNCC1CC(c2cc(O)c(O)c(OCCCC(C)C)c2)CC(=O)C(C(O)CCc2ccc(O)c3c2CCCO3)C2(CCC(O)C2Cc2ccc[nH]2)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21
InChIInChI=1S/C57H68N4O9/c1-33(2)7-5-23-69-51-29-37(28-50(67)55(51)68)36-25-38(32-58-3)53-42-14-13-41(62)26-35(42)10-15-45(53)61-52-30-39(19-22-60-52)57(20-18-46(63)44(57)31-40-8-4-21-59-40)54(49(66)27-36)47(64)16-11-34-12-17-48(65)56-43(34)9-6-24-70-56/h4,8,10,12-15,17,19,21-22,26,28-30,33,36,38,44,46-47,54,58-59,62-65,67-68H,5-7,9,11,16,18,20,23-25,27,31-32H2,1-3H3,(H,60,61)
InChIKeyNJFXXJLPNKAVTR-UHFFFAOYSA-N
XLogP9.58
TPSA209.65 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500953.19
LogP ≤ 59.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC1CC(c2cc(O)c(O)c(OCCCC(C)C)c2)CC(=O)C(C(O)CCc2ccc(O)c3c2CCCO3)C2(CCC(O)C2Cc2ccc[nH]2)c2ccnc(c2)Nc2ccc3cc(O)ccc3c21.
What is the InChIKey of 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?
The InChIKey is NJFXXJLPNKAVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N4O9/c1-33(2)7-5-23-69-51-29-37(28-50(67)55(51)68)36-25-38(32-58-3)53-42-14-13-41(62)26-35(42)10-15-45(53)61-52-30-39(19-22-60-52)57(20-18-46(63)44(57)31-40-8-4-21-59-40)54(49(66)27-36)47(64)16-11-34-12-17-48(65)56-43(34)9-6-24-70-56/h4,8,10,12-15,17,19,21-22,26,28-30,33,36,38,44,46-47,54,58-59,62-65,67-68H,5-7,9,11,16,18,20,23-25,27,31-32H2,1-3H3,(H,60,61).
What are the key properties of 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?
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 has a molecular weight of 953.19 g/mol, XLogP of 9.58, 14 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162973847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).