[(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate

C43H52Cl3NO11 — CID 139250384

IUPAC[(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@H]1C[C@@H](OCc2ccccc2)[C@H](O[C@H]2C[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3CC[C@H](OC(=O)CCC(C)=O)[C@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C43H52Cl3NO11/c1-25(48)14-18-36(49)55-33-17-19-37(52-26(33)2)56-40-27(3)53-38(21-34(40)51-24-30-15-16-31-12-8-9-13-32(31)20-30)57-41-28(4)54-39(58-42(47)43(44,45)46)22-35(41)50-23-29-10-6-5-7-11-29/h5-13,15-16,20,26-28,33-35,37-41,47H,14,17-19,21-24H2,1-4H3/b47-42+/t26-,27+,28+,33-,34+,35+,37-,38-,39-,40+,41+/m0/s1
InChIKeyCFVVLMFJMKXVNX-DIVIOUJJSA-N
MW865.24 g/mol
LogP8.52
Rot. Bonds15

About [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate

[(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 139250384) has the molecular formula C43H52Cl3NO11 and a molecular weight of 865.24 g/mol. Its IUPAC name is [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate
PubChem CID139250384
Molecular FormulaC43H52Cl3NO11
Molecular Weight865.24 g/mol
Exact Mass863.26
IUPAC Name[(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@H]1C[C@@H](OCc2ccccc2)[C@H](O[C@H]2C[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3CC[C@H](OC(=O)CCC(C)=O)[C@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C43H52Cl3NO11/c1-25(48)14-18-36(49)55-33-17-19-37(52-26(33)2)56-40-27(3)53-38(21-34(40)51-24-30-15-16-31-12-8-9-13-32(31)20-30)57-41-28(4)54-39(58-42(47)43(44,45)46)22-35(41)50-23-29-10-6-5-7-11-29/h5-13,15-16,20,26-28,33-35,37-41,47H,14,17-19,21-24H2,1-4H3/b47-42+/t26-,27+,28+,33-,34+,35+,37-,38-,39-,40+,41+/m0/s1
InChIKeyCFVVLMFJMKXVNX-DIVIOUJJSA-N
XLogP8.52
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.24
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate (CID 139250384) is [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate is [H]/N=C(/O[C@H]1C[C@@H](OCc2ccccc2)[C@H](O[C@H]2C[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3CC[C@H](OC(=O)CCC(C)=O)[C@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate?
The InChIKey is CFVVLMFJMKXVNX-DIVIOUJJSA-N. The full InChI is InChI=1S/C43H52Cl3NO11/c1-25(48)14-18-36(49)55-33-17-19-37(52-26(33)2)56-40-27(3)53-38(21-34(40)51-24-30-15-16-31-12-8-9-13-32(31)20-30)57-41-28(4)54-39(58-42(47)43(44,45)46)22-35(41)50-23-29-10-6-5-7-11-29/h5-13,15-16,20,26-28,33-35,37-41,47H,14,17-19,21-24H2,1-4H3/b47-42+/t26-,27+,28+,33-,34+,35+,37-,38-,39-,40+,41+/m0/s1.
What are the key properties of [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate?
[(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 865.24 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-6-[(2R,3R,4R,6S)-2-methyl-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-yl]oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 139250384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).