(2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O8 — CID 163086421

IUPAC(2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H](CC[C@H]1O[C@]1(C)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/C36H62O8/c1-24(2)13-9-15-26(5)17-11-21-35(7,41)29(43-34-33(40)32(39)31(38)28(23-37)42-34)19-20-30-36(8,44-30)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-41H,9-12,15-16,19-23H2,1-8H3/b26-17+,27-18+/t28-,29+,30-,31-,32-,33-,34+,35+,36-/m1/s1
InChIKeyQBDCMLASZXKWQJ-ILIDPBNISA-N
MW622.88 g/mol
LogP5.81
Rot. Bonds19

About (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163086421) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163086421
Molecular FormulaC36H62O8
Molecular Weight622.88 g/mol
Exact Mass622.44
IUPAC Name(2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H](CC[C@H]1O[C@]1(C)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/C36H62O8/c1-24(2)13-9-15-26(5)17-11-21-35(7,41)29(43-34-33(40)32(39)31(38)28(23-37)42-34)19-20-30-36(8,44-30)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-41H,9-12,15-16,19-23H2,1-8H3/b26-17+,27-18+/t28-,29+,30-,31-,32-,33-,34+,35+,36-/m1/s1
InChIKeyQBDCMLASZXKWQJ-ILIDPBNISA-N
XLogP5.81
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lyciumoside III
CID 131752673
Ncgc00380684-01_C16H28O7_
CID 56776223
(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol
CID 9876222
Terpineol-O-glucopyranoside
CID 170151
Rhodopin glucoside
CID 447386
2-(4-methyl-3-cyclohexen-1-yl)-2-propanyl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 14682777
(2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90671008
(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]
CID 20979920
7-Hydroxyterpineol 8-glucoside
CID 85197858
Rhodopin B-D-Glucoside
CID 5289283
Neodidymelliosides A
CID 171037901

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163086421) is (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H](CC[C@H]1O[C@]1(C)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 (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QBDCMLASZXKWQJ-ILIDPBNISA-N. The full InChI is InChI=1S/C36H62O8/c1-24(2)13-9-15-26(5)17-11-21-35(7,41)29(43-34-33(40)32(39)31(38)28(23-37)42-34)19-20-30-36(8,44-30)22-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,28-34,37-41H,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 (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 622.88 g/mol, XLogP of 5.81, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[(3S,4S,7E)-1-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]-4-hydroxy-4,8,12-trimethyltrideca-7,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163086421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).