[(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate

C26H36O17 — CID 90352093

IUPAC[(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H]2CO[C@H](COC(C)=O)[C@]3(OC(C)=O)CO[C@H](OC2[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O
InChIInChI=1S/C26H36O17/c1-11(27)34-9-18-26(43-16(6)32)10-36-25(22(39-14(4)30)23(26)40-15(5)31)42-19-17(8-35-18)41-24(33-7)21(38-13(3)29)20(19)37-12(2)28/h17-25H,8-10H2,1-7H3/t17-,18-,19?,20+,21-,22+,23+,24-,25-,26-/m1/s1
InChIKeyQMSNTMBMYTZTTC-BFTYOALFSA-N
MW620.56 g/mol
LogP-0.91
Rot. Bonds8

About [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate

[(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate (PubChem CID 90352093) has the molecular formula C26H36O17 and a molecular weight of 620.56 g/mol. Its IUPAC name is [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate
PubChem CID90352093
Molecular FormulaC26H36O17
Molecular Weight620.56 g/mol
Exact Mass620.20
IUPAC Name[(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H]2CO[C@H](COC(C)=O)[C@]3(OC(C)=O)CO[C@H](OC2[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O
InChIInChI=1S/C26H36O17/c1-11(27)34-9-18-26(43-16(6)32)10-36-25(22(39-14(4)30)23(26)40-15(5)31)42-19-17(8-35-18)41-24(33-7)21(38-13(3)29)20(19)37-12(2)28/h17-25H,8-10H2,1-7H3/t17-,18-,19?,20+,21-,22+,23+,24-,25-,26-/m1/s1
InChIKeyQMSNTMBMYTZTTC-BFTYOALFSA-N
XLogP-0.91
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate?
The IUPAC name of [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate (CID 90352093) is [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate is CO[C@@H]1O[C@@H]2CO[C@H](COC(C)=O)[C@]3(OC(C)=O)CO[C@H](OC2[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O.
What is the InChIKey of [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate?
The InChIKey is QMSNTMBMYTZTTC-BFTYOALFSA-N. The full InChI is InChI=1S/C26H36O17/c1-11(27)34-9-18-26(43-16(6)32)10-36-25(22(39-14(4)30)23(26)40-15(5)31)42-19-17(8-35-18)41-24(33-7)21(38-13(3)29)20(19)37-12(2)28/h17-25H,8-10H2,1-7H3/t17-,18-,19?,20+,21-,22+,23+,24-,25-,26-/m1/s1.
What are the key properties of [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate?
[(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate has a molecular weight of 620.56 g/mol, XLogP of -0.91, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,6R,8R,11R,12R,15S,16S)-4,5,12,15,16-pentaacetyloxy-6-methoxy-2,7,10,14-tetraoxatricyclo[10.2.2.03,8]hexadecan-11-yl]methyl acetate is sourced from PubChem (CID 90352093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).