(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 162997785

IUPAC(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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](O)CC[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C
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+/m0/s1
InChIKeyBPAZLCDDGKMQTO-VZCFVBPOSA-N
MW640.90 g/mol
LogP4.76
Rot. Bonds20

About (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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

(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 162997785) has the molecular formula C36H64O9 and a molecular weight of 640.90 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 CID162997785
Molecular FormulaC36H64O9
Molecular Weight640.90 g/mol
Exact Mass640.46
IUPAC Name(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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](O)CC[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C
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+/m0/s1
InChIKeyBPAZLCDDGKMQTO-VZCFVBPOSA-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 (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 162997785) is (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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](O)CC[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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-VZCFVBPOSA-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+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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?
(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,10R,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 162997785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).