(4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate

C36H50O17 — CID 163005500

IUPAC(4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate
SMILESCC(=O)OC1C(OC(C)=O)C(C)(C)C2OC23CC(O)(C1OC(C)=O)C(OC(C)=O)C1C(OC(C)=O)C(C)(OC(=O)C(C)C)CC1(OC(C)=O)C(=O)C3C
InChIInChI=1S/C36H50O17/c1-15(2)30(44)52-33(12)13-36(51-22(9)42)23(26(33)47-18(5)38)27(48-19(6)39)34(45)14-35(16(3)25(36)43)31(53-35)32(10,11)28(49-20(7)40)24(46-17(4)37)29(34)50-21(8)41/h15-16,23-24,26-29,31,45H,13-14H2,1-12H3
InChIKeyCCODQELMBJQZIT-UHFFFAOYSA-N
MW754.78 g/mol
LogP1.44
Rot. Bonds8

About (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate

(4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate (PubChem CID 163005500) has the molecular formula C36H50O17 and a molecular weight of 754.78 g/mol. Its IUPAC name is (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate
PubChem CID163005500
Molecular FormulaC36H50O17
Molecular Weight754.78 g/mol
Exact Mass754.30
IUPAC Name(4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate
SMILESCC(=O)OC1C(OC(C)=O)C(C)(C)C2OC23CC(O)(C1OC(C)=O)C(OC(C)=O)C1C(OC(C)=O)C(C)(OC(=O)C(C)C)CC1(OC(C)=O)C(=O)C3C
InChIInChI=1S/C36H50O17/c1-15(2)30(44)52-33(12)13-36(51-22(9)42)23(26(33)47-18(5)38)27(48-19(6)39)34(45)14-35(16(3)25(36)43)31(53-35)32(10,11)28(49-20(7)40)24(46-17(4)37)29(34)50-21(8)41/h15-16,23-24,26-29,31,45H,13-14H2,1-12H3
InChIKeyCCODQELMBJQZIT-UHFFFAOYSA-N
XLogP1.44
TPSA233.93 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate?
The IUPAC name of (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate (CID 163005500) is (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate.
What is the SMILES notation for (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate?
The canonical SMILES for (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate is CC(=O)OC1C(OC(C)=O)C(C)(C)C2OC23CC(O)(C1OC(C)=O)C(OC(C)=O)C1C(OC(C)=O)C(C)(OC(=O)C(C)C)CC1(OC(C)=O)C(=O)C3C.
What is the InChIKey of (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate?
The InChIKey is CCODQELMBJQZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O17/c1-15(2)30(44)52-33(12)13-36(51-22(9)42)23(26(33)47-18(5)38)27(48-19(6)39)34(45)14-35(16(3)25(36)43)31(53-35)32(10,11)28(49-20(7)40)24(46-17(4)37)29(34)50-21(8)41/h15-16,23-24,26-29,31,45H,13-14H2,1-12H3.
What are the key properties of (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate?
(4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate has a molecular weight of 754.78 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl) 2-methylpropanoate is sourced from PubChem (CID 163005500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).