[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate

C33H46O14 — CID 134570353

IUPAC[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CC2CCCCC(C#C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)CCC2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H46O14/c1-18(34)42-16-26-32(44-20(3)36)30(40)28(38)24(46-26)14-12-22-8-5-6-9-23(11-7-10-22)13-15-25-29(39)31(41)33(45-21(4)37)27(47-25)17-43-19(2)35/h22-33,38-41H,5-11,16-17H2,1-4H3/t22?,23?,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-/m1/s1
InChIKeyLSYONLJFWQKYHP-QUKJDSBPSA-N
MW666.72 g/mol
LogP-0.06
Rot. Bonds6

About [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 134570353) has the molecular formula C33H46O14 and a molecular weight of 666.72 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID134570353
Molecular FormulaC33H46O14
Molecular Weight666.72 g/mol
Exact Mass666.29
IUPAC Name[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CC2CCCCC(C#C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)CCC2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H46O14/c1-18(34)42-16-26-32(44-20(3)36)30(40)28(38)24(46-26)14-12-22-8-5-6-9-23(11-7-10-22)13-15-25-29(39)31(41)33(45-21(4)37)27(47-25)17-43-19(2)35/h22-33,38-41H,5-11,16-17H2,1-4H3/t22?,23?,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-/m1/s1
InChIKeyLSYONLJFWQKYHP-QUKJDSBPSA-N
XLogP-0.06
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocycloundecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 167048963
[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]-4-chlorocyclododecyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 126704234
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-cyanooxolan-2-yl]methyl acetate
CID 13095920
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 134570353) is [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#CC2CCCCC(C#C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)CCC2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is LSYONLJFWQKYHP-QUKJDSBPSA-N. The full InChI is InChI=1S/C33H46O14/c1-18(34)42-16-26-32(44-20(3)36)30(40)28(38)24(46-26)14-12-22-8-5-6-9-23(11-7-10-22)13-15-25-29(39)31(41)33(45-21(4)37)27(47-25)17-43-19(2)35/h22-33,38-41H,5-11,16-17H2,1-4H3/t22?,23?,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 666.72 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3-acetyloxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]ethynyl]cyclononyl]ethynyl]-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134570353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).