[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

C29H48O11 — CID 162967235

IUPAC[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC[C@@H]2O[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C29H48O11/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-36-28-26(35)24(33)23(32)21(40-28)15-37-29-27(39-20(6)30)25(34)22(31)19(5)38-29/h9,11,13,19,21-29,31-35H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-,21-,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1
InChIKeyPOHNOYDSEMHHEI-GFLGYVDJSA-N
MW572.69 g/mol
LogP1.64
Rot. Bonds13

About [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 162967235) has the molecular formula C29H48O11 and a molecular weight of 572.69 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID162967235
Molecular FormulaC29H48O11
Molecular Weight572.69 g/mol
Exact Mass572.32
IUPAC Name[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC[C@@H]2O[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C29H48O11/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-36-28-26(35)24(33)23(32)21(40-28)15-37-29-27(39-20(6)30)25(34)22(31)19(5)38-29/h9,11,13,19,21-29,31-35H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-,21-,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1
InChIKeyPOHNOYDSEMHHEI-GFLGYVDJSA-N
XLogP1.64
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 162967235) is [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC[C@@H]2O[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is POHNOYDSEMHHEI-GFLGYVDJSA-N. The full InChI is InChI=1S/C29H48O11/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-36-28-26(35)24(33)23(32)21(40-28)15-37-29-27(39-20(6)30)25(34)22(31)19(5)38-29/h9,11,13,19,21-29,31-35H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-,21-,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 572.69 g/mol, XLogP of 1.64, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 162967235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).