(15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 162838479

IUPAC(15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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(c3c1OC[C@@H](C[C@@H]1CCN=C(NCC(C)C)N1)C3)CC[C@@H](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)/t24-,28-,30+/m0/s1
InChIKeyLAYKTDBOWARRIE-QGUTYXHZSA-N
MW646.83 g/mol
LogP3.65
Rot. Bonds8

About (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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

(15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 162838479) has the molecular formula C37H50N4O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 Name(15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 CID162838479
Molecular FormulaC37H50N4O6
Molecular Weight646.83 g/mol
Exact Mass646.37
IUPAC Name(15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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(c3c1OC[C@@H](C[C@@H]1CCN=C(NCC(C)C)N1)C3)CC[C@@H](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)/t24-,28-,30+/m0/s1
InChIKeyLAYKTDBOWARRIE-QGUTYXHZSA-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 (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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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Frequently Asked Questions

What is the IUPAC name of (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 162838479) is (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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(c3c1OC[C@@H](C[C@@H]1CCN=C(NCC(C)C)N1)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2.
What is the InChIKey of (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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-QGUTYXHZSA-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)/t24-,28-,30+/m0/s1.
What are the key properties of (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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?
(15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 (15R,21R)-7,15-dihydroxy-6-methoxy-25-(methylaminomethoxy)-21-[[(6R)-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 162838479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).