[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate

C97H188O14 — CID 74413583

IUPAC[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3
InChIKeyBRQKYADGWZGFAR-UHFFFAOYSA-N
MW1578.56 g/mol
LogP24.94
Rot. Bonds84

About [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate

[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate (PubChem CID 74413583) has the molecular formula C97H188O14 and a molecular weight of 1578.56 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
PubChem CID74413583
Molecular FormulaC97H188O14
Molecular Weight1578.56 g/mol
Exact Mass1577.40
IUPAC Name[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3
InChIKeyBRQKYADGWZGFAR-UHFFFAOYSA-N
XLogP24.94
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds84
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001578.56
LogP ≤ 524.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The IUPAC name of [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate (CID 74413583) is [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The canonical SMILES for [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
The InChIKey is BRQKYADGWZGFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3.
What are the key properties of [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate?
[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate has a molecular weight of 1578.56 g/mol, XLogP of 24.94, 84 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate is sourced from PubChem (CID 74413583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).