(1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde

C29H29N2O5+ — CID 125429374

IUPAC(1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
SMILESC/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)OCCO4)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14
InChIInChI=1S/C29H28N2O5/c1-2-17-14-31(15-23(34)18-6-7-24-25(12-18)36-11-10-35-24)9-8-29-21-4-3-5-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h2-7,12,16,19,26H,8-11,13-15H2,1H3,(H-,30,32,33)/p+1/b17-2-/t19-,26-,29+,31+/m0/s1
InChIKeyWHPTULZRAQNUMM-PLSWUCAASA-O
MW485.56 g/mol
LogP3.73
Rot. Bonds4

About (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde

(1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde (PubChem CID 125429374) has the molecular formula C29H29N2O5+ and a molecular weight of 485.56 g/mol. Its IUPAC name is (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde.

Molecular Properties

Compound Name(1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
PubChem CID125429374
Molecular FormulaC29H29N2O5+
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name(1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
SMILESC/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)OCCO4)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14
InChIInChI=1S/C29H28N2O5/c1-2-17-14-31(15-23(34)18-6-7-24-25(12-18)36-11-10-35-24)9-8-29-21-4-3-5-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h2-7,12,16,19,26H,8-11,13-15H2,1H3,(H-,30,32,33)/p+1/b17-2-/t19-,26-,29+,31+/m0/s1
InChIKeyWHPTULZRAQNUMM-PLSWUCAASA-O
XLogP3.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde with MolForge

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Related Compounds

(1R,11S,12E,14S,17S)-14-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 125428385
(1S,11S,12Z,14S,17S)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 129445423
(11S,12E,17S)-12-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
CID 44654933
(11S,12E,17S)-12-ethylidene-14-pentyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 138319513
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperidin-4-yl)methanone
CID 116567636
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126493982
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
6-azaspiro[2.5]octan-2-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116573161
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136166
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
The IUPAC name of (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde (CID 125429374) is (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde.
What is the SMILES notation for (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
The canonical SMILES for (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde is C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)OCCO4)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14.
What is the InChIKey of (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
The InChIKey is WHPTULZRAQNUMM-PLSWUCAASA-O. The full InChI is InChI=1S/C29H28N2O5/c1-2-17-14-31(15-23(34)18-6-7-24-25(12-18)36-11-10-35-24)9-8-29-21-4-3-5-22(33)27(21)30-28(29)20(16-32)19(17)13-26(29)31/h2-7,12,16,19,26H,8-11,13-15H2,1H3,(H-,30,32,33)/p+1/b17-2-/t19-,26-,29+,31+/m0/s1.
What are the key properties of (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde?
(1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde has a molecular weight of 485.56 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12E,14R,17S)-14-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-12-ethylidene-6-hydroxy-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde is sourced from PubChem (CID 125429374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).