(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

C37H50N4O7 — CID 162824734

IUPAC(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
SMILESCNCOc1c2cc(c3c1O[C@@H](O)[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/C37H50N4O7/c1-22(2)20-40-37-39-15-14-27(41-37)17-26-18-31-24-9-12-29(43)19-28(42)11-8-23-10-13-32(44)34(46-4)30(23)7-5-6-25(16-24)33(47-21-38-3)35(31)48-36(26)45/h10,13,16,22,26-27,29,36,38,43-45H,6,8-9,11-12,14-15,17-21H2,1-4H3,(H2,39,40,41)/t26-,27+,29+,36+/m0/s1
InChIKeyNVIRQUYQAMVPTK-SUBYQROZSA-N
MW662.83 g/mol
LogP2.97
Rot. Bonds8

About (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

(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 (PubChem CID 162824734) has the molecular formula C37H50N4O7 and a molecular weight of 662.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162824734
Molecular FormulaC37H50N4O7
Molecular Weight662.83 g/mol
Exact Mass662.37
IUPAC Name(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
SMILESCNCOc1c2cc(c3c1O[C@@H](O)[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/C37H50N4O7/c1-22(2)20-40-37-39-15-14-27(41-37)17-26-18-31-24-9-12-29(43)19-28(42)11-8-23-10-13-32(44)34(46-4)30(23)7-5-6-25(16-24)33(47-21-38-3)35(31)48-36(26)45/h10,13,16,22,26-27,29,36,38,43-45H,6,8-9,11-12,14-15,17-21H2,1-4H3,(H2,39,40,41)/t26-,27+,29+,36+/m0/s1
InChIKeyNVIRQUYQAMVPTK-SUBYQROZSA-N
XLogP2.97
TPSA153.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCOc1c2cc(c3c1O[C@@H](O)[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,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?
The InChIKey is NVIRQUYQAMVPTK-SUBYQROZSA-N. The full InChI is InChI=1S/C37H50N4O7/c1-22(2)20-40-37-39-15-14-27(41-37)17-26-18-31-24-9-12-29(43)19-28(42)11-8-23-10-13-32(44)34(46-4)30(23)7-5-6-25(16-24)33(47-21-38-3)35(31)48-36(26)45/h10,13,16,22,26-27,29,36,38,43-45H,6,8-9,11-12,14-15,17-21H2,1-4H3,(H2,39,40,41)/t26-,27+,29+,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.83 g/mol, XLogP of 2.97, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162824734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).