(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene

C22H19NO4 — CID 51352358

IUPAC(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene
SMILESc1c2c(cc3c1c1c(c4cc5c(cc43)OCO5)CN3CCC[C@H]3C1)OCO2
InChIInChI=1S/C22H19NO4/c1-2-12-4-13-14-5-19-20(25-10-24-19)6-15(14)16-7-21-22(27-11-26-21)8-17(16)18(13)9-23(12)3-1/h5-8,12H,1-4,9-11H2/t12-/m0/s1
InChIKeyGDFCGBDOHRGMNY-LBPRGKRZSA-N
MW361.40 g/mol
LogP3.97
Rot. Bonds

About (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene

(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene (PubChem CID 51352358) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene.

Molecular Properties

Compound Name(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene
PubChem CID51352358
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene
SMILESc1c2c(cc3c1c1c(c4cc5c(cc43)OCO5)CN3CCC[C@H]3C1)OCO2
InChIInChI=1S/C22H19NO4/c1-2-12-4-13-14-5-19-20(25-10-24-19)6-15(14)16-7-21-22(27-11-26-21)8-17(16)18(13)9-23(12)3-1/h5-8,12H,1-4,9-11H2/t12-/m0/s1
InChIKeyGDFCGBDOHRGMNY-LBPRGKRZSA-N
XLogP3.97
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene?
The IUPAC name of (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene (CID 51352358) is (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene.
What is the SMILES notation for (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene?
The canonical SMILES for (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene is c1c2c(cc3c1c1c(c4cc5c(cc43)OCO5)CN3CCC[C@H]3C1)OCO2.
What is the InChIKey of (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene?
The InChIKey is GDFCGBDOHRGMNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19NO4/c1-2-12-4-13-14-5-19-20(25-10-24-19)6-15(14)16-7-21-22(27-11-26-21)8-17(16)18(13)9-23(12)3-1/h5-8,12H,1-4,9-11H2/t12-/m0/s1.
What are the key properties of (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene?
(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene has a molecular weight of 361.40 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene is sourced from PubChem (CID 51352358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).