(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one

C22H27NO5 — CID 122405717

IUPAC(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
SMILES[3H][C@@H]1CN(C)[C@H]2CCc3cc(OC)c(OC)c(OC)c3C13C=C(OC)C(=O)C=C23
InChIInChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/t15-,22?/m0/s1/i8T/t8-,15+,22?/m1
InChIKeyAYPIIWGCGUQVNZ-VGUBQRPCSA-N
MW387.47 g/mol
LogP2.64
Rot. Bonds4

About (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one

(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one (PubChem CID 122405717) has the molecular formula C22H27NO5 and a molecular weight of 387.47 g/mol. Its IUPAC name is (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one.

Molecular Properties

Compound Name(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
PubChem CID122405717
Molecular FormulaC22H27NO5
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Name(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
SMILES[3H][C@@H]1CN(C)[C@H]2CCc3cc(OC)c(OC)c(OC)c3C13C=C(OC)C(=O)C=C23
InChIInChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/t15-,22?/m0/s1/i8T/t8-,15+,22?/m1
InChIKeyAYPIIWGCGUQVNZ-VGUBQRPCSA-N
XLogP2.64
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
The IUPAC name of (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one (CID 122405717) is (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one.
What is the SMILES notation for (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
The canonical SMILES for (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one is [3H][C@@H]1CN(C)[C@H]2CCc3cc(OC)c(OC)c(OC)c3C13C=C(OC)C(=O)C=C23.
What is the InChIKey of (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
The InChIKey is AYPIIWGCGUQVNZ-VGUBQRPCSA-N. The full InChI is InChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/t15-,22?/m0/s1/i8T/t8-,15+,22?/m1.
What are the key properties of (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one has a molecular weight of 387.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one is sourced from PubChem (CID 122405717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).