(2S,3S,4S,5S,6R)-2-[(7E)-1-[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 10438895

IUPAC(2S,3S,4S,5S,6R)-2-[(7E)-1-[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/CCC(C)(O)C(CCC1OC1(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-NUMZQHTLSA-N
MW622.88 g/mol
LogP5.81
Rot. Bonds19

About (2S,3S,4S,5S,6R)-2-[(7E)-1-[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,3S,4S,5S,6R)-2-[(7E)-1-[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 10438895) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(7E)-1-[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,3S,4S,5S,6R)-2-[(7E)-1-[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 CID10438895
Molecular FormulaC36H62O8
Molecular Weight622.88 g/mol
Exact Mass622.44
IUPAC Name(2S,3S,4S,5S,6R)-2-[(7E)-1-[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/CCC(C)(O)C(CCC1OC1(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-NUMZQHTLSA-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,3S,4S,5S,6R)-2-[(7E)-1-[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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[(7E)-1-[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,3S,4S,5S,6R)-2-[(7E)-1-[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 10438895) is (2S,3S,4S,5S,6R)-2-[(7E)-1-[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,3S,4S,5S,6R)-2-[(7E)-1-[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,3S,4S,5S,6R)-2-[(7E)-1-[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/CCC(C)(O)C(CCC1OC1(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,3S,4S,5S,6R)-2-[(7E)-1-[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-NUMZQHTLSA-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,3S,4S,5S,6R)-2-[(7E)-1-[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,3S,4S,5S,6R)-2-[(7E)-1-[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,3S,4S,5S,6R)-2-[(7E)-1-[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 10438895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).