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

C31H37N3O6 — CID 162823380

IUPAC21-[(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
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OCC(CC1CCN=C(N)N1)C3)CCC(O)CC(=O)CC2
InChIInChI=1S/C31H37N3O6/c1-39-29-25-4-2-3-21-15-20(6-9-24(36)16-23(35)8-5-19(25)7-10-27(29)37)26-14-18(17-40-30(26)28(21)38)13-22-11-12-33-31(32)34-22/h7,10,15,18,22,24,36-38H,3,5-6,8-9,11-14,16-17H2,1H3,(H3,32,33,34)
InChIKeyZQKWJZYMCQNCJJ-UHFFFAOYSA-N
MW547.65 g/mol
LogP2.52
Rot. Bonds3

About 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

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 (PubChem CID 162823380) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-[(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
PubChem CID162823380
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name21-[(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
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OCC(CC1CCN=C(N)N1)C3)CCC(O)CC(=O)CC2
InChIInChI=1S/C31H37N3O6/c1-39-29-25-4-2-3-21-15-20(6-9-24(36)16-23(35)8-5-19(25)7-10-27(29)37)26-14-18(17-40-30(26)28(21)38)13-22-11-12-33-31(32)34-22/h7,10,15,18,22,24,36-38H,3,5-6,8-9,11-14,16-17H2,1H3,(H3,32,33,34)
InChIKeyZQKWJZYMCQNCJJ-UHFFFAOYSA-N
XLogP2.52
TPSA146.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
14-Amino-5,31,39-trihydroxy-30-methoxy-12-propan-2-ylspiro[4,23-dioxa-9,10-dithia-13,15,21-triazahexacyclo[23.16.1.12,6.03,24.07,16.029,34]tritetraconta-1(42),2,13,24,29(34),30,32-heptaen-17,27-diyne-20,1'-cyclopentane]-37-one
CID 162826155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OCC(CC1CCN=C(N)N1)C3)CCC(O)CC(=O)CC2.
What is the InChIKey of 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?
The InChIKey is ZQKWJZYMCQNCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-39-29-25-4-2-3-21-15-20(6-9-24(36)16-23(35)8-5-19(25)7-10-27(29)37)26-14-18(17-40-30(26)28(21)38)13-22-11-12-33-31(32)34-22/h7,10,15,18,22,24,36-38H,3,5-6,8-9,11-14,16-17H2,1H3,(H3,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 547.65 g/mol, XLogP of 2.52, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162823380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).