cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene

C27H37NO5 — CID 144507582

IUPACcyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene
SMILESC=C.COc1ccc2c3c1O[C@H]1C(OC)[C@](C)(C=O)CC4C(CCCC341)C2.NC(=O)C1CC1
InChIInChI=1S/C21H26O4.C4H7NO.C2H4/c1-20(11-22)10-14-12-5-4-8-21(14)16-13(9-12)6-7-15(23-2)17(16)25-19(21)18(20)24-3;5-4(6)3-1-2-3;1-2/h6-7,11-12,14,18-19H,4-5,8-10H2,1-3H3;3H,1-2H2,(H2,5,6);1-2H2/t12?,14?,18?,19-,20-,21?;;/m0../s1
InChIKeyHUBQHYYLTJNVGK-BSSXMYHMSA-N
MW455.60 g/mol
LogP3.97
Rot. Bonds4

About cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene

cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene (PubChem CID 144507582) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene.

Molecular Properties

Compound Namecyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene
PubChem CID144507582
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Namecyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene
SMILESC=C.COc1ccc2c3c1O[C@H]1C(OC)[C@](C)(C=O)CC4C(CCCC341)C2.NC(=O)C1CC1
InChIInChI=1S/C21H26O4.C4H7NO.C2H4/c1-20(11-22)10-14-12-5-4-8-21(14)16-13(9-12)6-7-15(23-2)17(16)25-19(21)18(20)24-3;5-4(6)3-1-2-3;1-2/h6-7,11-12,14,18-19H,4-5,8-10H2,1-3H3;3H,1-2H2,(H2,5,6);1-2H2/t12?,14?,18?,19-,20-,21?;;/m0../s1
InChIKeyHUBQHYYLTJNVGK-BSSXMYHMSA-N
XLogP3.97
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate
CID 130178188
(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde
CID 22826311
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,4aR,7R,7aR,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol iodide
CID 76965957
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
(4S,7aS)-7-fluoro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720461
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene?
The IUPAC name of cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene (CID 144507582) is cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene.
What is the SMILES notation for cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene?
The canonical SMILES for cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene is C=C.COc1ccc2c3c1O[C@H]1C(OC)[C@](C)(C=O)CC4C(CCCC341)C2.NC(=O)C1CC1.
What is the InChIKey of cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene?
The InChIKey is HUBQHYYLTJNVGK-BSSXMYHMSA-N. The full InChI is InChI=1S/C21H26O4.C4H7NO.C2H4/c1-20(11-22)10-14-12-5-4-8-21(14)16-13(9-12)6-7-15(23-2)17(16)25-19(21)18(20)24-3;5-4(6)3-1-2-3;1-2/h6-7,11-12,14,18-19H,4-5,8-10H2,1-3H3;3H,1-2H2,(H2,5,6);1-2H2/t12?,14?,18?,19-,20-,21?;;/m0../s1.
What are the key properties of cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene?
cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene has a molecular weight of 455.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene is sourced from PubChem (CID 144507582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).