methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate

C32H53NO10 — CID 10919171

IUPACmethyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](CC(O)CCC/C=C/C=C/C(=O)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C32H53NO10/c1-20-19-32(41-9,43-22(3)21(20)2)28(36)29(37)33-30(40-8)24-18-25(38-6)31(4,5)26(42-24)17-23(34)15-13-11-10-12-14-16-27(35)39-7/h10,12,14,16,21-26,28,30,34,36H,1,11,13,15,17-19H2,2-9H3,(H,33,37)/b12-10+,16-14+/t21-,22-,23?,24+,25-,26-,28-,30+,32-/m1/s1
InChIKeyWEKFPWLLJSTWAY-LPLALOIHSA-N
MW611.77 g/mol
LogP3.19
Rot. Bonds15

About methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate

methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate (PubChem CID 10919171) has the molecular formula C32H53NO10 and a molecular weight of 611.77 g/mol. Its IUPAC name is methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate
PubChem CID10919171
Molecular FormulaC32H53NO10
Molecular Weight611.77 g/mol
Exact Mass611.37
IUPAC Namemethyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](CC(O)CCC/C=C/C=C/C(=O)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C32H53NO10/c1-20-19-32(41-9,43-22(3)21(20)2)28(36)29(37)33-30(40-8)24-18-25(38-6)31(4,5)26(42-24)17-23(34)15-13-11-10-12-14-16-27(35)39-7/h10,12,14,16,21-26,28,30,34,36H,1,11,13,15,17-19H2,2-9H3,(H,33,37)/b12-10+,16-14+/t21-,22-,23?,24+,25-,26-,28-,30+,32-/m1/s1
InChIKeyWEKFPWLLJSTWAY-LPLALOIHSA-N
XLogP3.19
TPSA142.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate (CID 10919171) is methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](CC(O)CCC/C=C/C=C/C(=O)OC)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate?
The InChIKey is WEKFPWLLJSTWAY-LPLALOIHSA-N. The full InChI is InChI=1S/C32H53NO10/c1-20-19-32(41-9,43-22(3)21(20)2)28(36)29(37)33-30(40-8)24-18-25(38-6)31(4,5)26(42-24)17-23(34)15-13-11-10-12-14-16-27(35)39-7/h10,12,14,16,21-26,28,30,34,36H,1,11,13,15,17-19H2,2-9H3,(H,33,37)/b12-10+,16-14+/t21-,22-,23?,24+,25-,26-,28-,30+,32-/m1/s1.
What are the key properties of methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate?
methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate has a molecular weight of 611.77 g/mol, XLogP of 3.19, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoate is sourced from PubChem (CID 10919171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).