(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione

C27H25N3O4S — CID 164607646

IUPAC(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CC1CC(COc3cccc4c3[C@@H]2c2ccccc2SC4)C1
InChIInChI=1S/C27H25N3O4S/c31-20-8-9-29-25(26(20)32)27(33)28-12-16-10-17(11-16)13-34-21-6-3-4-18-14-35-22-7-2-1-5-19(22)24(23(18)21)30(29)15-28/h1-9,16-17,24,32H,10-15H2/t16?,17?,24-/m0/s1
InChIKeyZXEVMTPMMHDQGF-DFSZNTFHSA-N
MW487.58 g/mol
LogP3.72
Rot. Bonds

About (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione

(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione (PubChem CID 164607646) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione.

Molecular Properties

Compound Name(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
PubChem CID164607646
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CC1CC(COc3cccc4c3[C@@H]2c2ccccc2SC4)C1
InChIInChI=1S/C27H25N3O4S/c31-20-8-9-29-25(26(20)32)27(33)28-12-16-10-17(11-16)13-34-21-6-3-4-18-14-35-22-7-2-1-5-19(22)24(23(18)21)30(29)15-28/h1-9,16-17,24,32H,10-15H2/t16?,17?,24-/m0/s1
InChIKeyZXEVMTPMMHDQGF-DFSZNTFHSA-N
XLogP3.72
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The IUPAC name of (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione (CID 164607646) is (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione.
What is the SMILES notation for (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The canonical SMILES for (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione is O=C1c2c(O)c(=O)ccn2N2CN1CC1CC(COc3cccc4c3[C@@H]2c2ccccc2SC4)C1.
What is the InChIKey of (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The InChIKey is ZXEVMTPMMHDQGF-DFSZNTFHSA-N. The full InChI is InChI=1S/C27H25N3O4S/c31-20-8-9-29-25(26(20)32)27(33)28-12-16-10-17(11-16)13-34-21-6-3-4-18-14-35-22-7-2-1-5-19(22)24(23(18)21)30(29)15-28/h1-9,16-17,24,32H,10-15H2/t16?,17?,24-/m0/s1.
What are the key properties of (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
(1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione has a molecular weight of 487.58 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.112,14.03,8.021,30.024,29]dotriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione is sourced from PubChem (CID 164607646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).