(1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone

C50H76O7 — CID 71458752

IUPAC(1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone
SMILESC[C@@H]1C[C@]23CC[C@@H]4[C@]5(C)CCC[C@]4(C)C(=O)OC(=O)[C@]4(C)CCC[C@@]6(C)[C@@H]7CC[C@@]8(C[C@@]7(CC[C@@H]64)C[C@@H]8C)OC(=O)CCCCCCCCC(=O)O[C@]1(CC[C@@H]25)C3
InChIInChI=1S/C50H76O7/c1-33-29-47-25-17-35-43(3)21-13-23-45(35,5)41(53)55-42(54)46(6)24-14-22-44(4)36(46)18-26-48-30-34(2)50(32-48,28-20-38(44)48)57-40(52)16-12-10-8-7-9-11-15-39(51)56-49(33,31-47)27-19-37(43)47/h33-38H,7-32H2,1-6H3/t33-,34+,35-,36+,37-,38+,43+,44-,45+,46-,47+,48-,49-,50+
InChIKeyHGJYDJTZVSYCNN-AFTGFDCTSA-N
MW789.15 g/mol
LogP11.62
Rot. Bonds

About (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone

(1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone (PubChem CID 71458752) has the molecular formula C50H76O7 and a molecular weight of 789.15 g/mol. Its IUPAC name is (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone.

Molecular Properties

Compound Name(1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone
PubChem CID71458752
Molecular FormulaC50H76O7
Molecular Weight789.15 g/mol
Exact Mass788.56
IUPAC Name(1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone
SMILESC[C@@H]1C[C@]23CC[C@@H]4[C@]5(C)CCC[C@]4(C)C(=O)OC(=O)[C@]4(C)CCC[C@@]6(C)[C@@H]7CC[C@@]8(C[C@@]7(CC[C@@H]64)C[C@@H]8C)OC(=O)CCCCCCCCC(=O)O[C@]1(CC[C@@H]25)C3
InChIInChI=1S/C50H76O7/c1-33-29-47-25-17-35-43(3)21-13-23-45(35,5)41(53)55-42(54)46(6)24-14-22-44(4)36(46)18-26-48-30-34(2)50(32-48,28-20-38(44)48)57-40(52)16-12-10-8-7-9-11-15-39(51)56-49(33,31-47)27-19-37(43)47/h33-38H,7-32H2,1-6H3/t33-,34+,35-,36+,37-,38+,43+,44-,45+,46-,47+,48-,49-,50+
InChIKeyHGJYDJTZVSYCNN-AFTGFDCTSA-N
XLogP11.62
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.15
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone?
The IUPAC name of (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone (CID 71458752) is (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone.
What is the SMILES notation for (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone?
The canonical SMILES for (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone is C[C@@H]1C[C@]23CC[C@@H]4[C@]5(C)CCC[C@]4(C)C(=O)OC(=O)[C@]4(C)CCC[C@@]6(C)[C@@H]7CC[C@@]8(C[C@@]7(CC[C@@H]64)C[C@@H]8C)OC(=O)CCCCCCCCC(=O)O[C@]1(CC[C@@H]25)C3.
What is the InChIKey of (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone?
The InChIKey is HGJYDJTZVSYCNN-AFTGFDCTSA-N. The full InChI is InChI=1S/C50H76O7/c1-33-29-47-25-17-35-43(3)21-13-23-45(35,5)41(53)55-42(54)46(6)24-14-22-44(4)36(46)18-26-48-30-34(2)50(32-48,28-20-38(44)48)57-40(52)16-12-10-8-7-9-11-15-39(51)56-49(33,31-47)27-19-37(43)47/h33-38H,7-32H2,1-6H3/t33-,34+,35-,36+,37-,38+,43+,44-,45+,46-,47+,48-,49-,50+.
What are the key properties of (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone?
(1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone has a molecular weight of 789.15 g/mol, XLogP of 11.62, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9R,13S,17R,18R,21S,22S,25R,38S,41R,43S,45R)-5,9,13,17,43,45-hexamethyl-11,26,37-trioxanonacyclo[36.3.2.221,25.11,38.121,25.04,9.05,41.013,18.017,22]heptatetracontane-10,12,27,36-tetrone is sourced from PubChem (CID 71458752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).