[(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate

C61H112O10S — CID 15428169

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SC2CCCCC(O)C2)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C61H112O10S/c1-5-9-13-17-21-25-29-33-37-45-54(63)67-50-53-58(69-55(64)46-38-34-30-26-22-18-14-10-6-2)59(70-56(65)47-39-35-31-27-23-19-15-11-7-3)60(61(68-53)72-52-44-42-41-43-51(62)49-52)71-57(66)48-40-36-32-28-24-20-16-12-8-4/h51-53,58-62H,5-50H2,1-4H3/t51?,52?,53-,58+,59+,60-,61+/m1/s1
InChIKeyMAJBLHUOJAXSHF-BWDDTENKSA-N
MW1037.62 g/mol
LogP17.10
Rot. Bonds47

About [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate

[(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate (PubChem CID 15428169) has the molecular formula C61H112O10S and a molecular weight of 1037.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate
PubChem CID15428169
Molecular FormulaC61H112O10S
Molecular Weight1037.62 g/mol
Exact Mass1036.80
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SC2CCCCC(O)C2)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C61H112O10S/c1-5-9-13-17-21-25-29-33-37-45-54(63)67-50-53-58(69-55(64)46-38-34-30-26-22-18-14-10-6-2)59(70-56(65)47-39-35-31-27-23-19-15-11-7-3)60(61(68-53)72-52-44-42-41-43-51(62)49-52)71-57(66)48-40-36-32-28-24-20-16-12-8-4/h51-53,58-62H,5-50H2,1-4H3/t51?,52?,53-,58+,59+,60-,61+/m1/s1
InChIKeyMAJBLHUOJAXSHF-BWDDTENKSA-N
XLogP17.10
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.62
LogP ≤ 517.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate (CID 15428169) is [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SC2CCCCC(O)C2)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate?
The InChIKey is MAJBLHUOJAXSHF-BWDDTENKSA-N. The full InChI is InChI=1S/C61H112O10S/c1-5-9-13-17-21-25-29-33-37-45-54(63)67-50-53-58(69-55(64)46-38-34-30-26-22-18-14-10-6-2)59(70-56(65)47-39-35-31-27-23-19-15-11-7-3)60(61(68-53)72-52-44-42-41-43-51(62)49-52)71-57(66)48-40-36-32-28-24-20-16-12-8-4/h51-53,58-62H,5-50H2,1-4H3/t51?,52?,53-,58+,59+,60-,61+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate?
[(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate has a molecular weight of 1037.62 g/mol, XLogP of 17.10, 47 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-tri(dodecanoyloxy)-6-(3-hydroxycycloheptyl)sulfanyloxan-2-yl]methyl dodecanoate is sourced from PubChem (CID 15428169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).