(1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene

C34H40O10 — CID 100927435

IUPAC(1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene
SMILESc1ccc([C@@H]2OC[C@H]3OCCOCCOc4ccccc4OCCOCCO[C@H]4CO[C@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1
InChIInChI=1S/C34H40O10/c1-3-9-25(10-4-1)33-41-23-29-31(43-33)32-30(24-42-34(44-32)26-11-5-2-6-12-26)40-22-18-36-16-20-38-28-14-8-7-13-27(28)37-19-15-35-17-21-39-29/h1-14,29-34H,15-24H2/t29-,30+,31-,32-,33-,34+/m1/s1
InChIKeyLPDRTHUKMNITHD-BUVAZLQWSA-N
MW608.68 g/mol
LogP4.49
Rot. Bonds2

About (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene

(1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene (PubChem CID 100927435) has the molecular formula C34H40O10 and a molecular weight of 608.68 g/mol. Its IUPAC name is (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene.

Molecular Properties

Compound Name(1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene
PubChem CID100927435
Molecular FormulaC34H40O10
Molecular Weight608.68 g/mol
Exact Mass608.26
IUPAC Name(1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene
SMILESc1ccc([C@@H]2OC[C@H]3OCCOCCOc4ccccc4OCCOCCO[C@H]4CO[C@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1
InChIInChI=1S/C34H40O10/c1-3-9-25(10-4-1)33-41-23-29-31(43-33)32-30(24-42-34(44-32)26-11-5-2-6-12-26)40-22-18-36-16-20-38-28-14-8-7-13-27(28)37-19-15-35-17-21-39-29/h1-14,29-34H,15-24H2/t29-,30+,31-,32-,33-,34+/m1/s1
InChIKeyLPDRTHUKMNITHD-BUVAZLQWSA-N
XLogP4.49
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene with MolForge

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2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene?
The IUPAC name of (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene (CID 100927435) is (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene.
What is the SMILES notation for (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene?
The canonical SMILES for (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene is c1ccc([C@@H]2OC[C@H]3OCCOCCOc4ccccc4OCCOCCO[C@H]4CO[C@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1.
What is the InChIKey of (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene?
The InChIKey is LPDRTHUKMNITHD-BUVAZLQWSA-N. The full InChI is InChI=1S/C34H40O10/c1-3-9-25(10-4-1)33-41-23-29-31(43-33)32-30(24-42-34(44-32)26-11-5-2-6-12-26)40-22-18-36-16-20-38-28-14-8-7-13-27(28)37-19-15-35-17-21-39-29/h1-14,29-34H,15-24H2/t29-,30+,31-,32-,33-,34+/m1/s1.
What are the key properties of (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene?
(1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene has a molecular weight of 608.68 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,7R,28S,31S)-4,31-diphenyl-3,5,8,11,14,21,24,27,30,32-decaoxatetracyclo[26.4.0.02,7.015,20]dotriaconta-15,17,19-triene is sourced from PubChem (CID 100927435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).