7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one

C37H50N4O6 — CID 162838478

IUPAC7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
SMILESCNCOc1c2cc(c3c1OCC(CC1CCN=C(NCC(C)C)N1)C3)CCC(O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2
InChIInChI=1S/C37H50N4O6/c1-23(2)20-40-37-39-15-14-28(41-37)16-24-17-32-26-9-12-30(43)19-29(42)11-8-25-10-13-33(44)35(45-4)31(25)7-5-6-27(18-26)34(47-22-38-3)36(32)46-21-24/h10,13,18,23-24,28,30,38,43-44H,6,8-9,11-12,14-17,19-22H2,1-4H3,(H2,39,40,41)
InChIKeyLAYKTDBOWARRIE-UHFFFAOYSA-N
MW646.83 g/mol
LogP3.65
Rot. Bonds8

About 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one

7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one (PubChem CID 162838478) has the molecular formula C37H50N4O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one.

Molecular Properties

Compound Name7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
PubChem CID162838478
Molecular FormulaC37H50N4O6
Molecular Weight646.83 g/mol
Exact Mass646.37
IUPAC Name7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
SMILESCNCOc1c2cc(c3c1OCC(CC1CCN=C(NCC(C)C)N1)C3)CCC(O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2
InChIInChI=1S/C37H50N4O6/c1-23(2)20-40-37-39-15-14-28(41-37)16-24-17-32-26-9-12-30(43)19-29(42)11-8-25-10-13-33(44)35(45-4)31(25)7-5-6-27(18-26)34(47-22-38-3)36(32)46-21-24/h10,13,18,23-24,28,30,38,43-44H,6,8-9,11-12,14-17,19-22H2,1-4H3,(H2,39,40,41)
InChIKeyLAYKTDBOWARRIE-UHFFFAOYSA-N
XLogP3.65
TPSA133.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.83
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one with MolForge

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Related Compounds

21-[(2-Amino-1,4,5,6-tetrahydropyrimidin-6-yl)methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162823380
(15R,21S)-21-[[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162823381
(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162823382
2-[2-(11,19,29-Trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl)ethyl]guanidine
CID 162823423
2-[2-[(4R,5R,9S,11R)-11,19,29-trihydroxy-20-methoxy-13-oxo-2-oxapentacyclo[23.3.1.05,28.09,27.016,21]nonacosa-1(29),16(21),17,19,25,27-hexaen-22-yn-4-yl]ethyl]guanidine
CID 162823424
14-Amino-5,40,48-trihydroxy-22-(2-hydroxy-1-methoxyethyl)-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one
CID 162824620
(5R,6R,7S,12S,16R,19S,22S,24R,29S,48R)-14-amino-5,40,48-trihydroxy-22-[(1S)-2-hydroxy-1-methoxyethyl]-39-methoxy-12-propan-2-yl-4,32-dioxa-9,10-dithia-13,15,30-triazaoctacyclo[32.16.1.12,6.03,33.07,16.019,29.024,29.038,43]dopentaconta-1(51),2,13,33,38(43),39,41-heptaen-17,36-diyn-46-one
CID 162824621
7,15,22-Trihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162824733
(15R,21R,22R)-7,15,22-trihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6S)-2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162824734
(15R,21S,22R)-7,15,22-trihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6S)-2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
CID 162824735
10-Amino-20,28,37-trihydroxy-29-methoxy-12-propan-2-yl-4-oxa-14,15-dithia-9,11-diazahexacyclo[17.16.1.12,6.13,34.07,16.025,30]octatriaconta-1,3(37),9,25(30),26,28,34-heptaen-31-yn-22-one
CID 162825414
(6S,7S,12S,16S,19R,20S)-10-amino-20,28,37-trihydroxy-29-methoxy-12-propan-2-yl-4-oxa-14,15-dithia-9,11-diazahexacyclo[17.16.1.12,6.13,34.07,16.025,30]octatriaconta-1,3(37),9,25(30),26,28,34-heptaen-31-yn-22-one
CID 162825415

Frequently Asked Questions

What is the IUPAC name of 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
The IUPAC name of 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one (CID 162838478) is 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one.
What is the SMILES notation for 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
The canonical SMILES for 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one is CNCOc1c2cc(c3c1OCC(CC1CCN=C(NCC(C)C)N1)C3)CCC(O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2.
What is the InChIKey of 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
The InChIKey is LAYKTDBOWARRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O6/c1-23(2)20-40-37-39-15-14-28(41-37)16-24-17-32-26-9-12-30(43)19-29(42)11-8-25-10-13-33(44)35(45-4)31(25)7-5-6-27(18-26)34(47-22-38-3)36(32)46-21-24/h10,13,18,23-24,28,30,38,43-44H,6,8-9,11-12,14-17,19-22H2,1-4H3,(H2,39,40,41).
What are the key properties of 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one has a molecular weight of 646.83 g/mol, XLogP of 3.65, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[2-(2-methylpropylamino)-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one is sourced from PubChem (CID 162838478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).