(1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one

C21H21NO3 — CID 11209865

IUPAC(1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one
SMILESO=C1[C@H]2CC[C@@H]3C[C@H]2[C@@]2(OC[C@H]4[C@H]([C@@H]5C=C[C@H]4O5)N12)c1ccccc13
InChIInChI=1S/C21H21NO3/c23-20-13-6-5-11-9-16(13)21(15-4-2-1-3-12(11)15)22(20)19-14(10-24-21)17-7-8-18(19)25-17/h1-4,7-8,11,13-14,16-19H,5-6,9-10H2/t11-,13+,14-,16-,17-,18+,19-,21+/m1/s1
InChIKeySKCOEQKWWFLTEO-DUCOMCRTSA-N
MW335.40 g/mol
LogP2.55
Rot. Bonds

About (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one

(1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one (PubChem CID 11209865) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one.

Molecular Properties

Compound Name(1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one
PubChem CID11209865
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one
SMILESO=C1[C@H]2CC[C@@H]3C[C@H]2[C@@]2(OC[C@H]4[C@H]([C@@H]5C=C[C@H]4O5)N12)c1ccccc13
InChIInChI=1S/C21H21NO3/c23-20-13-6-5-11-9-16(13)21(15-4-2-1-3-12(11)15)22(20)19-14(10-24-21)17-7-8-18(19)25-17/h1-4,7-8,11,13-14,16-19H,5-6,9-10H2/t11-,13+,14-,16-,17-,18+,19-,21+/m1/s1
InChIKeySKCOEQKWWFLTEO-DUCOMCRTSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one?
The IUPAC name of (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one (CID 11209865) is (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one.
What is the SMILES notation for (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one?
The canonical SMILES for (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one is O=C1[C@H]2CC[C@@H]3C[C@H]2[C@@]2(OC[C@H]4[C@H]([C@@H]5C=C[C@H]4O5)N12)c1ccccc13.
What is the InChIKey of (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one?
The InChIKey is SKCOEQKWWFLTEO-DUCOMCRTSA-N. The full InChI is InChI=1S/C21H21NO3/c23-20-13-6-5-11-9-16(13)21(15-4-2-1-3-12(11)15)22(20)19-14(10-24-21)17-7-8-18(19)25-17/h1-4,7-8,11,13-14,16-19H,5-6,9-10H2/t11-,13+,14-,16-,17-,18+,19-,21+/m1/s1.
What are the key properties of (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one?
(1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one has a molecular weight of 335.40 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8S,9R,12S,15R,22R)-2,24-dioxa-10-azaheptacyclo[13.6.2.15,8.01,10.04,9.012,22.016,21]tetracosa-6,16,18,20-tetraen-11-one is sourced from PubChem (CID 11209865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).