13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C28H24NO3P — CID 11270950

IUPAC13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESC=CCC1C=CCCN1P1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C28H24NO3P/c1-2-9-22-12-7-8-19-29(22)33(30)31-25-17-15-20-10-3-5-13-23(20)27(25)28-24-14-6-4-11-21(24)16-18-26(28)32-33/h2-7,10-18,22H,1,8-9,19H2
InChIKeyQTUGFISSZJHPKL-UHFFFAOYSA-N
MW453.48 g/mol
LogP7.75
Rot. Bonds3

About 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 11270950) has the molecular formula C28H24NO3P and a molecular weight of 453.48 g/mol. Its IUPAC name is 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

Compound Name13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
PubChem CID11270950
Molecular FormulaC28H24NO3P
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESC=CCC1C=CCCN1P1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C28H24NO3P/c1-2-9-22-12-7-8-19-29(22)33(30)31-25-17-15-20-10-3-5-13-23(20)27(25)28-24-14-6-4-11-21(24)16-18-26(28)32-33/h2-7,10-18,22H,1,8-9,19H2
InChIKeyQTUGFISSZJHPKL-UHFFFAOYSA-N
XLogP7.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide with MolForge

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Related Compounds

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CID 71623628
sodium 13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
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Frequently Asked Questions

What is the IUPAC name of 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The IUPAC name of 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 11270950) is 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.
What is the SMILES notation for 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The canonical SMILES for 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is C=CCC1C=CCCN1P1(=O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The InChIKey is QTUGFISSZJHPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NO3P/c1-2-9-22-12-7-8-19-29(22)33(30)31-25-17-15-20-10-3-5-13-23(20)27(25)28-24-14-6-4-11-21(24)16-18-26(28)32-33/h2-7,10-18,22H,1,8-9,19H2.
What are the key properties of 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 453.48 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(6-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 11270950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).