(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

C30H31N2O4+ — CID 125428385

IUPAC(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
SMILESC/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)OCCCO4)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14
InChIInChI=1S/C30H30N2O4/c1-2-19-16-32(17-25(34)20-8-9-26-27(14-20)36-13-5-12-35-26)11-10-30-23-6-3-4-7-24(23)31-29(30)22(18-33)21(19)15-28(30)32/h2-4,6-9,14,18,21,28H,5,10-13,15-17H2,1H3/p+1/b19-2-/t21-,28-,30+,32-/m0/s1
InChIKeyJAGOZOHOYMUONR-SIYGTZFYSA-O
MW483.59 g/mol
LogP4.42
Rot. Bonds4

About (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

(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 (PubChem CID 125428385) has the molecular formula C30H31N2O4+ and a molecular weight of 483.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125428385
Molecular FormulaC30H31N2O4+
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name(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
SMILESC/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)OCCCO4)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14
InChIInChI=1S/C30H30N2O4/c1-2-19-16-32(17-25(34)20-8-9-26-27(14-20)36-13-5-12-35-26)11-10-30-23-6-3-4-7-24(23)31-29(30)22(18-33)21(19)15-28(30)32/h2-4,6-9,14,18,21,28H,5,10-13,15-17H2,1H3/p+1/b19-2-/t21-,28-,30+,32-/m0/s1
InChIKeyJAGOZOHOYMUONR-SIYGTZFYSA-O
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.42
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(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
(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-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
(1R,11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
CID 11870850
(1R,11S,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 57369607
(12E)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde;hydrochloride
CID 163330077
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
CID 79536264
(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
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
CID 4550081

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)OCCCO4)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1ccccc14.
What is the InChIKey of (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?
The InChIKey is JAGOZOHOYMUONR-SIYGTZFYSA-O. The full InChI is InChI=1S/C30H30N2O4/c1-2-19-16-32(17-25(34)20-8-9-26-27(14-20)36-13-5-12-35-26)11-10-30-23-6-3-4-7-24(23)31-29(30)22(18-33)21(19)15-28(30)32/h2-4,6-9,14,18,21,28H,5,10-13,15-17H2,1H3/p+1/b19-2-/t21-,28-,30+,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.59 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125428385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).