(1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide

C26H23NO3S — CID 125033828

IUPAC(1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide
SMILESO=S1(=O)C[C@H]2CN[C@H]1[C@H]1[C@@H]2[C@@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C26H23NO3S/c28-31(29)16-17-15-27-24(31)23-22(17)25(18-9-3-1-4-10-18)20-13-7-8-14-21(20)26(23,30-25)19-11-5-2-6-12-19/h1-14,17,22-24,27H,15-16H2/t17-,22-,23-,24-,25+,26+/m1/s1
InChIKeyFEFYYVWOHFNCLG-JFXOJIBUSA-N
MW429.54 g/mol
LogP3.42
Rot. Bonds2

About (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide

(1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide (PubChem CID 125033828) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide.

Molecular Properties

Compound Name(1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide
PubChem CID125033828
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name(1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide
SMILESO=S1(=O)C[C@H]2CN[C@H]1[C@H]1[C@@H]2[C@@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12
InChIInChI=1S/C26H23NO3S/c28-31(29)16-17-15-27-24(31)23-22(17)25(18-9-3-1-4-10-18)20-13-7-8-14-21(20)26(23,30-25)19-11-5-2-6-12-19/h1-14,17,22-24,27H,15-16H2/t17-,22-,23-,24-,25+,26+/m1/s1
InChIKeyFEFYYVWOHFNCLG-JFXOJIBUSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide?
The IUPAC name of (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide (CID 125033828) is (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide.
What is the SMILES notation for (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide?
The canonical SMILES for (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide is O=S1(=O)C[C@H]2CN[C@H]1[C@H]1[C@@H]2[C@@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12.
What is the InChIKey of (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide?
The InChIKey is FEFYYVWOHFNCLG-JFXOJIBUSA-N. The full InChI is InChI=1S/C26H23NO3S/c28-31(29)16-17-15-27-24(31)23-22(17)25(18-9-3-1-4-10-18)20-13-7-8-14-21(20)26(23,30-25)19-11-5-2-6-12-19/h1-14,17,22-24,27H,15-16H2/t17-,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide?
(1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide has a molecular weight of 429.54 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,10S,11S,12R)-3,10-diphenyl-17-oxa-13λ6-thia-16-azapentacyclo[10.2.2.13,10.02,11.04,9]heptadeca-4,6,8-triene 13,13-dioxide is sourced from PubChem (CID 125033828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).