(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol

C56H82O7 — CID 101048435

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
SMILESCC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(C)(C)O
InChIInChI=1S/C56H82O7/c1-39(2)27-32-48(56(12,13)61)34-28-43(6)25-18-24-42(5)23-16-21-40(3)19-14-15-20-41(4)22-17-26-44(7)30-36-49-46(9)31-35-47(55(49,10)11)33-29-45(8)38-62-54-53(60)52(59)51(58)50(37-57)63-54/h14-30,34,36,47-48,50-54,57-61H,31-33,35,37-38H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,40-19+,41-20+,42-23+,43-25+,44-26+,45-29+/t47-,48-,50+,51+,52-,53+,54+/m0/s1
InChIKeyLGDWPFWIHIKTNI-TUUKLCLDSA-N
MW867.26 g/mol
LogP11.70
Rot. Bonds21

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol (PubChem CID 101048435) has the molecular formula C56H82O7 and a molecular weight of 867.26 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
PubChem CID101048435
Molecular FormulaC56H82O7
Molecular Weight867.26 g/mol
Exact Mass866.61
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
SMILESCC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(C)(C)O
InChIInChI=1S/C56H82O7/c1-39(2)27-32-48(56(12,13)61)34-28-43(6)25-18-24-42(5)23-16-21-40(3)19-14-15-20-41(4)22-17-26-44(7)30-36-49-46(9)31-35-47(55(49,10)11)33-29-45(8)38-62-54-53(60)52(59)51(58)50(37-57)63-54/h14-30,34,36,47-48,50-54,57-61H,31-33,35,37-38H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,40-19+,41-20+,42-23+,43-25+,44-26+,45-29+/t47-,48-,50+,51+,52-,53+,54+/m0/s1
InChIKeyLGDWPFWIHIKTNI-TUUKLCLDSA-N
XLogP11.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.26
LogP ≤ 511.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol (CID 101048435) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol is CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(C)(C)O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol?
The InChIKey is LGDWPFWIHIKTNI-TUUKLCLDSA-N. The full InChI is InChI=1S/C56H82O7/c1-39(2)27-32-48(56(12,13)61)34-28-43(6)25-18-24-42(5)23-16-21-40(3)19-14-15-20-41(4)22-17-26-44(7)30-36-49-46(9)31-35-47(55(49,10)11)33-29-45(8)38-62-54-53(60)52(59)51(58)50(37-57)63-54/h14-30,34,36,47-48,50-54,57-61H,31-33,35,37-38H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,40-19+,41-20+,42-23+,43-25+,44-26+,45-29+/t47-,48-,50+,51+,52-,53+,54+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol has a molecular weight of 867.26 g/mol, XLogP of 11.70, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101048435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).