(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol

C36H64O9 — CID 162997784

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H](CC[C@@H](O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H64O9/c1-24(2)13-9-15-26(5)17-11-21-35(7,42)29(38)19-20-30(45-34-33(41)32(40)31(39)28(23-37)44-34)36(8,43)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-43H,9-12,15-16,19-23H2,1-8H3/b26-17+,27-18+/t28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChIKeyBPAZLCDDGKMQTO-ZBZJFYFKSA-N
MW640.90 g/mol
LogP4.76
Rot. Bonds20

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol (PubChem CID 162997784) has the molecular formula C36H64O9 and a molecular weight of 640.90 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol
PubChem CID162997784
Molecular FormulaC36H64O9
Molecular Weight640.90 g/mol
Exact Mass640.46
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H](CC[C@@H](O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H64O9/c1-24(2)13-9-15-26(5)17-11-21-35(7,42)29(38)19-20-30(45-34-33(41)32(40)31(39)28(23-37)44-34)36(8,43)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-43H,9-12,15-16,19-23H2,1-8H3/b26-17+,27-18+/t28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChIKeyBPAZLCDDGKMQTO-ZBZJFYFKSA-N
XLogP4.76
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 54.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
CID 162905958
(2S,3R,4S,5S,6S)-2-[(3R,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163012304
2-(hydroxymethyl)-6-[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-6,10,15-trien-3-yl]oxyoxane-3,4,5-triol
CID 131752673
(6R,10R,14R,18R,22S,26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol
CID 124871371
(6E,10S,11S,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaene-10,11-diol
CID 10456150
(2S,3R,4S,5S,6R)-2-[(3R,6E,10R)-3,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51694597
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 18688995
(2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
CID 137465255
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxane-3,4,5-triol
CID 10326675
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaenyl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 146037030
[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 56940678
(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
CID 124825354

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol (CID 162997784) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol is CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H](CC[C@@H](O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol?
The InChIKey is BPAZLCDDGKMQTO-ZBZJFYFKSA-N. The full InChI is InChI=1S/C36H64O9/c1-24(2)13-9-15-26(5)17-11-21-35(7,42)29(38)19-20-30(45-34-33(41)32(40)31(39)28(23-37)44-34)36(8,43)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-43H,9-12,15-16,19-23H2,1-8H3/b26-17+,27-18+/t28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol has a molecular weight of 640.90 g/mol, XLogP of 4.76, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(6E,10S,11S,14R,15R,18E)-10,14,15-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,18,22-tetraen-11-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162997784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).