[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate

About [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate

[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate (PubChem CID 10032650) has the molecular formula C36H44O14 and a molecular weight of 700.73 g/mol. Its IUPAC name is [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate.

Molecular Properties

Compound Name	[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate
PubChem CID	10032650
Molecular Formula	C36H44O14
Molecular Weight	700.73 g/mol
Exact Mass	700.27
IUPAC Name	[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate
SMILES	CC(=O)O[C@@H]1OC[C@]23[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312
InChI	InChI=1S/C36H44O14/c1-16(37)45-24-13-26(47-18(3)39)35-15-44-31(49-20(5)41)32(24,6)23(35)12-25(46-17(2)38)34(8)29(35)28(42)30(48-19(4)40)33(7)22(21-9-10-43-14-21)11-27-36(33,34)50-27/h9-10,14,22-27,29-31H,11-13,15H2,1-8H3/t22-,23-,24+,25+,26-,27+,29-,30-,31-,32+,33+,34+,35+,36+/m0/s1
InChIKey	IJPRDSPZJYKMMR-UZDZLHTKSA-N
XLogP	3.18
TPSA	183.47 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate?

The IUPAC name of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate (CID 10032650) is [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate.

What is the SMILES notation for [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate?

The canonical SMILES for [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate is CC(=O)O[C@@H]1OC[C@]23[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312.

What is the InChIKey of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate?

The InChIKey is IJPRDSPZJYKMMR-UZDZLHTKSA-N. The full InChI is InChI=1S/C36H44O14/c1-16(37)45-24-13-26(47-18(3)39)35-15-44-31(49-20(5)41)32(24,6)23(35)12-25(46-17(2)38)34(8)29(35)28(42)30(48-19(4)40)33(7)22(21-9-10-43-14-21)11-27-36(33,34)50-27/h9-10,14,22-27,29-31H,11-13,15H2,1-8H3/t22-,23-,24+,25+,26-,27+,29-,30-,31-,32+,33+,34+,35+,36+/m0/s1.

What are the key properties of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate?

[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate has a molecular weight of 700.73 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate is sourced from PubChem (CID 10032650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).