formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid

C37H40N2O9 — CID 158746926

IUPACformaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid
SMILESC=O.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2.O=C(O)/C=C/O
InChIInChI=1S/C33H34N2O5.C3H4O3.CH2O/c1-39-26-12-11-22-20-34(18-15-33-14-13-23(36)19-27(33)40-30(26)29(22)33)16-3-2-4-17-35-31(37)24-9-5-7-21-8-6-10-25(28(21)24)32(35)38;4-2-1-3(5)6;1-2/h5-14,23,27,36H,2-4,15-20H2,1H3;1-2,4H,(H,5,6);1H2/b;2-1+;/t23-,27-,33-;;/m0../s1
InChIKeyIMZQCMVTSOYAKP-NFQJBIRBSA-N
MW656.73 g/mol
LogP4.80
Rot. Bonds8

About formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid

formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid (PubChem CID 158746926) has the molecular formula C37H40N2O9 and a molecular weight of 656.73 g/mol. Its IUPAC name is formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Nameformaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid
PubChem CID158746926
Molecular FormulaC37H40N2O9
Molecular Weight656.73 g/mol
Exact Mass656.27
IUPAC Nameformaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid
SMILESC=O.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2.O=C(O)/C=C/O
InChIInChI=1S/C33H34N2O5.C3H4O3.CH2O/c1-39-26-12-11-22-20-34(18-15-33-14-13-23(36)19-27(33)40-30(26)29(22)33)16-3-2-4-17-35-31(37)24-9-5-7-21-8-6-10-25(28(21)24)32(35)38;4-2-1-3(5)6;1-2/h5-14,23,27,36H,2-4,15-20H2,1H3;1-2,4H,(H,5,6);1H2/b;2-1+;/t23-,27-,33-;;/m0../s1
InChIKeyIMZQCMVTSOYAKP-NFQJBIRBSA-N
XLogP4.80
TPSA153.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.73
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid with MolForge

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Related Compounds

2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 44543644
2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71210927
2-[4-(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71209929
(1S,12S,14R)-4-[6-(4-hydroxypiperidin-1-yl)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783432
2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione
CID 23645182
(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
CID 146028052
2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid
CID 69415824
2-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-N-naphthalen-1-ylacetamide
CID 139970717

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid?
The IUPAC name of formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid (CID 158746926) is formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid?
The canonical SMILES for formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid is C=O.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2.O=C(O)/C=C/O.
What is the InChIKey of formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid?
The InChIKey is IMZQCMVTSOYAKP-NFQJBIRBSA-N. The full InChI is InChI=1S/C33H34N2O5.C3H4O3.CH2O/c1-39-26-12-11-22-20-34(18-15-33-14-13-23(36)19-27(33)40-30(26)29(22)33)16-3-2-4-17-35-31(37)24-9-5-7-21-8-6-10-25(28(21)24)32(35)38;4-2-1-3(5)6;1-2/h5-14,23,27,36H,2-4,15-20H2,1H3;1-2,4H,(H,5,6);1H2/b;2-1+;/t23-,27-,33-;;/m0../s1.
What are the key properties of formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid?
formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid has a molecular weight of 656.73 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-[5-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]benzo[de]isoquinoline-1,3-dione;(E)-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 158746926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).