8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde

C31H24BNO6 — CID 148661888

IUPAC8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde
SMILESCOc1ccc2c(c1)C(C)(C)c1cc(OC)c3c4c1N2c1ccc(OC)c2c1B4c1c(cc(C=O)cc1O3)O2
InChIInChI=1S/C31H24BNO6/c1-31(2)17-12-16(35-3)6-7-19(17)33-20-8-9-21(36-4)29-25(20)32-26-22(38-29)10-15(14-34)11-23(26)39-30-24(37-5)13-18(31)28(33)27(30)32/h6-14H,1-5H3
InChIKeyNNYLDDPUGBXMJY-UHFFFAOYSA-N
MW517.35 g/mol
LogP4.68
Rot. Bonds4

About 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde

8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde (PubChem CID 148661888) has the molecular formula C31H24BNO6 and a molecular weight of 517.35 g/mol. Its IUPAC name is 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde.

Molecular Properties

Compound Name8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde
PubChem CID148661888
Molecular FormulaC31H24BNO6
Molecular Weight517.35 g/mol
Exact Mass517.17
IUPAC Name8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde
SMILESCOc1ccc2c(c1)C(C)(C)c1cc(OC)c3c4c1N2c1ccc(OC)c2c1B4c1c(cc(C=O)cc1O3)O2
InChIInChI=1S/C31H24BNO6/c1-31(2)17-12-16(35-3)6-7-19(17)33-20-8-9-21(36-4)29-25(20)32-26-22(38-29)10-15(14-34)11-23(26)39-30-24(37-5)13-18(31)28(33)27(30)32/h6-14H,1-5H3
InChIKeyNNYLDDPUGBXMJY-UHFFFAOYSA-N
XLogP4.68
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde?
The IUPAC name of 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde (CID 148661888) is 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde.
What is the SMILES notation for 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde?
The canonical SMILES for 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde is COc1ccc2c(c1)C(C)(C)c1cc(OC)c3c4c1N2c1ccc(OC)c2c1B4c1c(cc(C=O)cc1O3)O2.
What is the InChIKey of 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde?
The InChIKey is NNYLDDPUGBXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BNO6/c1-31(2)17-12-16(35-3)6-7-19(17)33-20-8-9-21(36-4)29-25(20)32-26-22(38-29)10-15(14-34)11-23(26)39-30-24(37-5)13-18(31)28(33)27(30)32/h6-14H,1-5H3.
What are the key properties of 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde?
8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde has a molecular weight of 517.35 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,24-trimethoxy-11,11-dimethyl-16,22-dioxa-4-aza-1-boraoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2,5(10),6,8,12,14,17,19,21(29),23,25,27-dodecaene-19-carbaldehyde is sourced from PubChem (CID 148661888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).