[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate

C38H48O13 — CID 102429905

About [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate

[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate (PubChem CID 102429905) has the molecular formula C38H48O13 and a molecular weight of 712.79 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate
• PubChem CID: 102429905
• Molecular Formula: C38H48O13
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.31
• IUPAC Name: [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate
• SMILES: CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34C(OC(C)=O)O[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H]1C)[C@@H]3[C@@H]1[C@H](C[C@H]4OC(=O)c2ccccc2)C1(C)C
• InChI: InChI=1S/C38H48O13/c1-10-26(43)49-29-18(2)17-37(50-22(6)42)28(29)31(45-19(3)39)38-25(48-32(44)23-14-12-11-13-15-23)16-24-27(35(24,7)8)30(38)36(9,33(37)46-20(4)40)51-34(38)47-21(5)41/h11-15,18,24-25,27-31,33-34H,10,16-17H2,1-9H3/t18-,24-,25+,27-,28+,29-,30-,31+,33-,34?,36+,37+,38-/m0/s1
• InChIKey: RRQJVTMYODLIOO-PWVMEGRSSA-N
• XLogP: 4.33
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate?

The IUPAC name of [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate (CID 102429905) is [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate.

What is the SMILES notation for [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate?

The canonical SMILES for [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate is CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]34C(OC(C)=O)O[C@@](C)([C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H]1C)[C@@H]3[C@@H]1[C@H](C[C@H]4OC(=O)c2ccccc2)C1(C)C.

What is the InChIKey of [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate?

The InChIKey is RRQJVTMYODLIOO-PWVMEGRSSA-N. The full InChI is InChI=1S/C38H48O13/c1-10-26(43)49-29-18(2)17-37(50-22(6)42)28(29)31(45-19(3)39)38-25(48-32(44)23-14-12-11-13-15-23)16-24-27(35(24,7)8)30(38)36(9,33(37)46-20(4)40)51-34(38)47-21(5)41/h11-15,18,24-25,27-31,33-34H,10,16-17H2,1-9H3/t18-,24-,25+,27-,28+,29-,30-,31+,33-,34?,36+,37+,38-/m0/s1.

What are the key properties of [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate?

[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate has a molecular weight of 712.79 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,13S,15R)-2,7,8,16-tetraacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-15-yl] benzoate is sourced from PubChem (CID 102429905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).