[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate

C32H50O12 — CID 59185377

IUPAC[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C32H50O12/c1-12-22-32(10)27(43-30(37)44-32)18(5)23(34)16(3)14-31(9,38-11)26(19(6)24(35)20(7)28(36)41-22)42-29-25(40-21(8)33)15(2)13-17(4)39-29/h15-20,22,25-27,29H,12-14H2,1-11H3/t15-,16+,17+,18-,19-,20+,22+,25+,26+,27+,29?,31+,32+/m0/s1
InChIKeyWUFILZHWTMRHRI-WVYUFJFQSA-N
MW626.74 g/mol
LogP4.18
Rot. Bonds5

About [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate

[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate (PubChem CID 59185377) has the molecular formula C32H50O12 and a molecular weight of 626.74 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
PubChem CID59185377
Molecular FormulaC32H50O12
Molecular Weight626.74 g/mol
Exact Mass626.33
IUPAC Name[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C32H50O12/c1-12-22-32(10)27(43-30(37)44-32)18(5)23(34)16(3)14-31(9,38-11)26(19(6)24(35)20(7)28(36)41-22)42-29-25(40-21(8)33)15(2)13-17(4)39-29/h15-20,22,25-27,29H,12-14H2,1-11H3/t15-,16+,17+,18-,19-,20+,22+,25+,26+,27+,29?,31+,32+/m0/s1
InChIKeyWUFILZHWTMRHRI-WVYUFJFQSA-N
XLogP4.18
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate (CID 59185377) is [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C.
What is the InChIKey of [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate?
The InChIKey is WUFILZHWTMRHRI-WVYUFJFQSA-N. The full InChI is InChI=1S/C32H50O12/c1-12-22-32(10)27(43-30(37)44-32)18(5)23(34)16(3)14-31(9,38-11)26(19(6)24(35)20(7)28(36)41-22)42-29-25(40-21(8)33)15(2)13-17(4)39-29/h15-20,22,25-27,29H,12-14H2,1-11H3/t15-,16+,17+,18-,19-,20+,22+,25+,26+,27+,29?,31+,32+/m0/s1.
What are the key properties of [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate?
[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate has a molecular weight of 626.74 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 59185377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).