[(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate

C45H62O26 — CID 146170000

IUPAC[(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
SMILESC#CCO[C@@H]1OC(C)[C@H](O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C45H62O26/c1-15-16-55-42-38(71-45-41(68-29(14)54)36(65-26(11)51)32(19(4)59-45)62-23(8)48)37(70-44-40(67-28(13)53)35(64-25(10)50)31(18(3)58-44)61-22(7)47)33(20(5)56-42)69-43-39(66-27(12)52)34(63-24(9)49)30(17(2)57-43)60-21(6)46/h1,17-20,30-45H,16H2,2-14H3/t17?,18?,19-,20?,30+,31+,32+,33+,34?,35?,36?,37?,38?,39?,40?,41?,42-,43+,44+,45+/m1/s1
InChIKeyWUDAHXBLAHQCEE-LWHDBNSISA-N
MW1018.96 g/mol
LogP0.16
Rot. Bonds17

About [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate

[(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate (PubChem CID 146170000) has the molecular formula C45H62O26 and a molecular weight of 1018.96 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
PubChem CID146170000
Molecular FormulaC45H62O26
Molecular Weight1018.96 g/mol
Exact Mass1018.35
IUPAC Name[(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
SMILESC#CCO[C@@H]1OC(C)[C@H](O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C45H62O26/c1-15-16-55-42-38(71-45-41(68-29(14)54)36(65-26(11)51)32(19(4)59-45)62-23(8)48)37(70-44-40(67-28(13)53)35(64-25(10)50)31(18(3)58-44)61-22(7)47)33(20(5)56-42)69-43-39(66-27(12)52)34(63-24(9)49)30(17(2)57-43)60-21(6)46/h1,17-20,30-45H,16H2,2-14H3/t17?,18?,19-,20?,30+,31+,32+,33+,34?,35?,36?,37?,38?,39?,40?,41?,42-,43+,44+,45+/m1/s1
InChIKeyWUDAHXBLAHQCEE-LWHDBNSISA-N
XLogP0.16
TPSA310.54 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.96
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate (CID 146170000) is [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate is C#CCO[C@@H]1OC(C)[C@H](O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O[C@@H]2OC(C)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1O[C@@H]1O[C@H](C)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate?
The InChIKey is WUDAHXBLAHQCEE-LWHDBNSISA-N. The full InChI is InChI=1S/C45H62O26/c1-15-16-55-42-38(71-45-41(68-29(14)54)36(65-26(11)51)32(19(4)59-45)62-23(8)48)37(70-44-40(67-28(13)53)35(64-25(10)50)31(18(3)58-44)61-22(7)47)33(20(5)56-42)69-43-39(66-27(12)52)34(63-24(9)49)30(17(2)57-43)60-21(6)46/h1,17-20,30-45H,16H2,2-14H3/t17?,18?,19-,20?,30+,31+,32+,33+,34?,35?,36?,37?,38?,39?,40?,41?,42-,43+,44+,45+/m1/s1.
What are the key properties of [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate?
[(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 1018.96 g/mol, XLogP of 0.16, 17 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5-diacetyloxy-2-methyl-6-[(3S,6R)-2-methyl-6-prop-2-ynoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-5-[(2S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 146170000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).