(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione

C30H24N2O4 — CID 132545903

IUPAC(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
SMILESO=C1Oc2ccc3ccccc3c2[C@@H]2[C@@H]3c4c(ccc5ccccc45)OC(=O)N3[C@H]3CCCC[C@@H]3N12
InChIInChI=1S/C30H24N2O4/c33-29-31-21-11-5-6-12-22(21)32-28(26-20-10-4-2-8-18(20)14-16-24(26)36-30(32)34)27(31)25-19-9-3-1-7-17(19)13-15-23(25)35-29/h1-4,7-10,13-16,21-22,27-28H,5-6,11-12H2/t21-,22-,27-,28+/m0/s1
InChIKeyCKQPTZGKFLBRIA-TVCBXBRYSA-N
MW476.53 g/mol
LogP6.73
Rot. Bonds

About (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione

(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione (PubChem CID 132545903) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione.

Molecular Properties

Compound Name(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
PubChem CID132545903
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
SMILESO=C1Oc2ccc3ccccc3c2[C@@H]2[C@@H]3c4c(ccc5ccccc45)OC(=O)N3[C@H]3CCCC[C@@H]3N12
InChIInChI=1S/C30H24N2O4/c33-29-31-21-11-5-6-12-22(21)32-28(26-20-10-4-2-8-18(20)14-16-24(26)36-30(32)34)27(31)25-19-9-3-1-7-17(19)13-15-23(25)35-29/h1-4,7-10,13-16,21-22,27-28H,5-6,11-12H2/t21-,22-,27-,28+/m0/s1
InChIKeyCKQPTZGKFLBRIA-TVCBXBRYSA-N
XLogP6.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione?
The IUPAC name of (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione (CID 132545903) is (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione.
What is the SMILES notation for (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione?
The canonical SMILES for (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione is O=C1Oc2ccc3ccccc3c2[C@@H]2[C@@H]3c4c(ccc5ccccc45)OC(=O)N3[C@H]3CCCC[C@@H]3N12.
What is the InChIKey of (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione?
The InChIKey is CKQPTZGKFLBRIA-TVCBXBRYSA-N. The full InChI is InChI=1S/C30H24N2O4/c33-29-31-21-11-5-6-12-22(21)32-28(26-20-10-4-2-8-18(20)14-16-24(26)36-30(32)34)27(31)25-19-9-3-1-7-17(19)13-15-23(25)35-29/h1-4,7-10,13-16,21-22,27-28H,5-6,11-12H2/t21-,22-,27-,28+/m0/s1.
What are the key properties of (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione?
(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione has a molecular weight of 476.53 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione is sourced from PubChem (CID 132545903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).