[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate

C96H186O13 — CID 101347591

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H186O13/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-34-40-46-52-58-64-70-76-84(94(105)106-80-87-89(100)91(102)93(104)96(108-87)109-95-92(103)90(101)88(99)86(79-97)107-95)85(98)77-71-65-59-53-47-41-35-29-33-39-45-51-57-63-69-75-83-78-82(83)74-68-62-56-50-44-38-32-28-31-37-43-49-55-61-67-73-81(3)72-66-60-54-48-42-36-30-21-19-17-15-13-11-9-7-5-2/h81-93,95-104H,4-80H2,1-3H3/t81?,82?,83?,84?,85?,86-,87-,88-,89-,90+,91+,92-,93-,95-,96-/m1/s1
InChIKeyMJNVUJRPDUSMCA-ZOIVCJDXSA-N
MW1548.53 g/mol
LogP25.31
Rot. Bonds83

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate (PubChem CID 101347591) has the molecular formula C96H186O13 and a molecular weight of 1548.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
PubChem CID101347591
Molecular FormulaC96H186O13
Molecular Weight1548.53 g/mol
Exact Mass1547.39
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H186O13/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-34-40-46-52-58-64-70-76-84(94(105)106-80-87-89(100)91(102)93(104)96(108-87)109-95-92(103)90(101)88(99)86(79-97)107-95)85(98)77-71-65-59-53-47-41-35-29-33-39-45-51-57-63-69-75-83-78-82(83)74-68-62-56-50-44-38-32-28-31-37-43-49-55-61-67-73-81(3)72-66-60-54-48-42-36-30-21-19-17-15-13-11-9-7-5-2/h81-93,95-104H,4-80H2,1-3H3/t81?,82?,83?,84?,85?,86-,87-,88-,89-,90+,91+,92-,93-,95-,96-/m1/s1
InChIKeyMJNVUJRPDUSMCA-ZOIVCJDXSA-N
XLogP25.31
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds83
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001548.53
LogP ≤ 525.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate (CID 101347591) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The InChIKey is MJNVUJRPDUSMCA-ZOIVCJDXSA-N. The full InChI is InChI=1S/C96H186O13/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-34-40-46-52-58-64-70-76-84(94(105)106-80-87-89(100)91(102)93(104)96(108-87)109-95-92(103)90(101)88(99)86(79-97)107-95)85(98)77-71-65-59-53-47-41-35-29-33-39-45-51-57-63-69-75-83-78-82(83)74-68-62-56-50-44-38-32-28-31-37-43-49-55-61-67-73-81(3)72-66-60-54-48-42-36-30-21-19-17-15-13-11-9-7-5-2/h81-93,95-104H,4-80H2,1-3H3/t81?,82?,83?,84?,85?,86-,87-,88-,89-,90+,91+,92-,93-,95-,96-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate has a molecular weight of 1548.53 g/mol, XLogP of 25.31, 83 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate is sourced from PubChem (CID 101347591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).