(1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione

C54H36O4 — CID 102353746

IUPAC(1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione
SMILESO=C1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@]1(c4ccccc4)O[C@@]3(c3ccccc3)c3cc4ccccc4cc31)[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C54H36O4/c55-49-45-46(52(38-23-7-2-8-24-38)42-30-34-18-14-13-17-33(34)29-41(42)51(45,57-52)37-21-5-1-6-22-37)50(56)48-47(49)53(39-25-9-3-10-26-39)43-31-35-19-15-16-20-36(35)32-44(43)54(48,58-53)40-27-11-4-12-28-40/h1-32,45-48H/t45-,46+,47-,48+,51-,52+,53+,54-
InChIKeyFKDMOQIHRVVEAR-FNTNZSDESA-N
MW748.88 g/mol
LogP10.37
Rot. Bonds4

About (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione

(1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione (PubChem CID 102353746) has the molecular formula C54H36O4 and a molecular weight of 748.88 g/mol. Its IUPAC name is (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione.

Molecular Properties

Compound Name(1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione
PubChem CID102353746
Molecular FormulaC54H36O4
Molecular Weight748.88 g/mol
Exact Mass748.26
IUPAC Name(1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione
SMILESO=C1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@]1(c4ccccc4)O[C@@]3(c3ccccc3)c3cc4ccccc4cc31)[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C54H36O4/c55-49-45-46(52(38-23-7-2-8-24-38)42-30-34-18-14-13-17-33(34)29-41(42)51(45,57-52)37-21-5-1-6-22-37)50(56)48-47(49)53(39-25-9-3-10-26-39)43-31-35-19-15-16-20-36(35)32-44(43)54(48,58-53)40-27-11-4-12-28-40/h1-32,45-48H/t45-,46+,47-,48+,51-,52+,53+,54-
InChIKeyFKDMOQIHRVVEAR-FNTNZSDESA-N
XLogP10.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione?
The IUPAC name of (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione (CID 102353746) is (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione.
What is the SMILES notation for (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione?
The canonical SMILES for (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione is O=C1[C@@H]2[C@H](C(=O)[C@H]3[C@@H]1[C@]1(c4ccccc4)O[C@@]3(c3ccccc3)c3cc4ccccc4cc31)[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2cc3ccccc3cc21.
What is the InChIKey of (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione?
The InChIKey is FKDMOQIHRVVEAR-FNTNZSDESA-N. The full InChI is InChI=1S/C54H36O4/c55-49-45-46(52(38-23-7-2-8-24-38)42-30-34-18-14-13-17-33(34)29-41(42)51(45,57-52)37-21-5-1-6-22-37)50(56)48-47(49)53(39-25-9-3-10-26-39)43-31-35-19-15-16-20-36(35)32-44(43)54(48,58-53)40-27-11-4-12-28-40/h1-32,45-48H/t45-,46+,47-,48+,51-,52+,53+,54-.
What are the key properties of (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione?
(1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione has a molecular weight of 748.88 g/mol, XLogP of 10.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,16S,17S,19S,20R)-1,5,16,20-tetraphenyl-31,32-dioxanonacyclo[18.10.1.15,16.02,19.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene-3,18-dione is sourced from PubChem (CID 102353746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).