1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

C37H44N4O6 — CID 163145549

IUPAC1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c(c3CC3=C5CN2C=C5N=C3)CCNC4N)c1
InChIInChI=1S/C37H44N4O6/c1-2-4-24(42)17-26(44)18-25(43)9-7-22-8-12-34(46)35(15-22)47-36-6-3-5-33(45)28-10-11-29-27(13-14-39-37(29)38)30(28)16-23-19-40-32-21-41(36)20-31(23)32/h8,10-12,15,19,21,24,26,33,36-37,39,42,44-46H,2,4,6-7,9,13-14,16-18,20,38H2,1H3
InChIKeyLKWOITXLILMGHR-UHFFFAOYSA-N
MW640.78 g/mol
LogP3.23
Rot. Bonds11

About 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 163145549) has the molecular formula C37H44N4O6 and a molecular weight of 640.78 g/mol. Its IUPAC name is 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
PubChem CID163145549
Molecular FormulaC37H44N4O6
Molecular Weight640.78 g/mol
Exact Mass640.33
IUPAC Name1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c(c3CC3=C5CN2C=C5N=C3)CCNC4N)c1
InChIInChI=1S/C37H44N4O6/c1-2-4-24(42)17-26(44)18-25(43)9-7-22-8-12-34(46)35(15-22)47-36-6-3-5-33(45)28-10-11-29-27(13-14-39-37(29)38)30(28)16-23-19-40-32-21-41(36)20-31(23)32/h8,10-12,15,19,21,24,26,33,36-37,39,42,44-46H,2,4,6-7,9,13-14,16-18,20,38H2,1H3
InChIKeyLKWOITXLILMGHR-UHFFFAOYSA-N
XLogP3.23
TPSA160.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one with MolForge

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Related Compounds

1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29(33),30,32(35)-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one
CID 163172657
1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,31,33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5,7-dihydroxydecan-3-one
CID 163127599
1-[3-[[8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 163143484
(5R)-1-[(2R,14S,17R)-21-(diaminomethyl)-17-hydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25(29),26,28(31)-nonaen-11,15-diyn-6-yl]-5-hydroxydecan-3-one
CID 163152096
1-[3-[[3-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163152589
(4S,5R,7R)-1-[5-[[(12S,16R)-8-(diaminomethyl)-12-hydroxy-2-aza-17-azoniatetracyclo[15.2.1.04,19.06,11]icosa-1(20),2,4(19),6(11),7,9-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
CID 163120276
(5R)-1-[3-[[(12S,16R)-8-[(R)-amino-(2-phenylethylamino)methyl]-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
CID 162834726
(5R)-1-[(1R,4S,9R,12R,24S)-4-amino-9-hydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazaoctacyclo[19.13.4.125,28.05,34.08,33.012,24.017,22.027,31]nonatriaconta-5(34),6,8(33),17(22),18,20,27(31),28(39),29-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-5-hydroxydecan-3-one
CID 163123355
5-hydroxy-1-[4-hydroxy-3-[[3-(3-methoxypropyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]phenyl]decan-3-one
CID 163175349
1-(22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),23,29(33),30,32(35)-decaen-11,15-diyne-13,1'-cyclopentane]-6-yl)-5-hydroxy-4-pentyldecan-3-one
CID 163136567
1-[3-[[3-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163148621
1-[3-[[3-[[3-[amino-(2-phenylethylamino)methyl]phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
CID 163133148

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The IUPAC name of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 163145549) is 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCCC(O)CC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c(c3CC3=C5CN2C=C5N=C3)CCNC4N)c1.
What is the InChIKey of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
The InChIKey is LKWOITXLILMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O6/c1-2-4-24(42)17-26(44)18-25(43)9-7-22-8-12-34(46)35(15-22)47-36-6-3-5-33(45)28-10-11-29-27(13-14-39-37(29)38)30(28)16-23-19-40-32-21-41(36)20-31(23)32/h8,10-12,15,19,21,24,26,33,36-37,39,42,44-46H,2,4,6-7,9,13-14,16-18,20,38H2,1H3.
What are the key properties of 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?
1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 640.78 g/mol, XLogP of 3.23, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(11-amino-16-hydroxy-2,10,21-triazapentacyclo[19.2.1.04,23.06,15.07,12]tetracosa-1(24),2,4(23),6(15),7(12),13-hexaen-17-yn-20-yl)oxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163145549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).