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

C57H61N3O8 — CID 162795237

IUPAC12-[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
SMILESCOc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCC4C=CCC(C)C4)c3)CC3C=Cc4cc(O)cc5ccc(c3c45)Nc3cc(ccn3)C23CCCC3Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C57H61N3O8/c1-33-6-3-7-35(22-33)32-68-51-29-40(28-49(65)56(51)66)39-24-36-12-13-37-25-44(61)26-38-14-15-45(54(36)53(37)38)60-52-31-42(18-21-59-52)57(19-4-8-41(57)30-43-9-5-20-58-43)55(48(64)27-39)47(63)17-11-34-10-16-46(62)50(23-34)67-2/h3,5,7,9-10,12-16,18,20-21,23,25-26,28-29,31,33,35-36,39,41,47,55,58,61-63,65-66H,4,6,8,11,17,19,22,24,27,30,32H2,1-2H3,(H,59,60)
InChIKeyFEMRVPRIOUPVRS-UHFFFAOYSA-N
MW916.13 g/mol
LogP11.27
Rot. Bonds11

About 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

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 (PubChem CID 162795237) has the molecular formula C57H61N3O8 and a molecular weight of 916.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID162795237
Molecular FormulaC57H61N3O8
Molecular Weight916.13 g/mol
Exact Mass915.45
IUPAC Name12-[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
SMILESCOc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCC4C=CCC(C)C4)c3)CC3C=Cc4cc(O)cc5ccc(c3c45)Nc3cc(ccn3)C23CCCC3Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C57H61N3O8/c1-33-6-3-7-35(22-33)32-68-51-29-40(28-49(65)56(51)66)39-24-36-12-13-37-25-44(61)26-38-14-15-45(54(36)53(37)38)60-52-31-42(18-21-59-52)57(19-4-8-41(57)30-43-9-5-20-58-43)55(48(64)27-39)47(63)17-11-34-10-16-46(62)50(23-34)67-2/h3,5,7,9-10,12-16,18,20-21,23,25-26,28-29,31,33,35-36,39,41,47,55,58,61-63,65-66H,4,6,8,11,17,19,22,24,27,30,32H2,1-2H3,(H,59,60)
InChIKeyFEMRVPRIOUPVRS-UHFFFAOYSA-N
XLogP11.27
TPSA177.39 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.13
LogP ≤ 511.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2'S,3'R,8S,9S,12R,14S)-12-[3,4-dihydroxy-5-[[(1S,5S)-5-methylcyclohex-2-en-1-yl]methoxy]phenyl]-3',19-dihydroxy-9-[(1R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-14-(methylaminomethyl)-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 162996401
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
(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
(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-[(5-methylcyclohex-2-en-1-yl)methoxy]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(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
CID 163116695
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-[(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'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
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-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
(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]-13-(methylaminomethyl)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 163026723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCC4C=CCC(C)C4)c3)CC3C=Cc4cc(O)cc5ccc(c3c45)Nc3cc(ccn3)C23CCCC3Cc2ccc[nH]2)ccc1O.
What is the InChIKey of 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?
The InChIKey is FEMRVPRIOUPVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N3O8/c1-33-6-3-7-35(22-33)32-68-51-29-40(28-49(65)56(51)66)39-24-36-12-13-37-25-44(61)26-38-14-15-45(54(36)53(37)38)60-52-31-42(18-21-59-52)57(19-4-8-41(57)30-43-9-5-20-58-43)55(48(64)27-39)47(63)17-11-34-10-16-46(62)50(23-34)67-2/h3,5,7,9-10,12-16,18,20-21,23,25-26,28-29,31,33,35-36,39,41,47,55,58,61-63,65-66H,4,6,8,11,17,19,22,24,27,30,32H2,1-2H3,(H,59,60).
What are the key properties of 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?
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 has a molecular weight of 916.13 g/mol, XLogP of 11.27, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162795237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).