methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate

C23H31NO9 — CID 177480768

IUPACmethyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate
SMILESC/C=C(\C=C(/C)[C@@H](O)[C@@](C)(O)/C=C/C=C(\C)C(=O)[C@@]1(O)C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC
InChIInChI=1S/C23H31NO9/c1-6-15(18(27)32-5)12-14(3)16(25)21(4,29)9-7-8-13(2)17(26)23(31)19-22(30,10-11-33-19)24-20(23)28/h6-9,12,16,19,25,29-31H,10-11H2,1-5H3,(H,24,28)/b9-7+,13-8+,14-12+,15-6+/t16-,19+,21+,22+,23+/m1/s1
InChIKeyFMSCBQFTEBBTMH-ZSTVRAHCSA-N
MW465.50 g/mol
LogP-0.43
Rot. Bonds8

About methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate

methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate (PubChem CID 177480768) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate
PubChem CID177480768
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Namemethyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate
SMILESC/C=C(\C=C(/C)[C@@H](O)[C@@](C)(O)/C=C/C=C(\C)C(=O)[C@@]1(O)C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC
InChIInChI=1S/C23H31NO9/c1-6-15(18(27)32-5)12-14(3)16(25)21(4,29)9-7-8-13(2)17(26)23(31)19-22(30,10-11-33-19)24-20(23)28/h6-9,12,16,19,25,29-31H,10-11H2,1-5H3,(H,24,28)/b9-7+,13-8+,14-12+,15-6+/t16-,19+,21+,22+,23+/m1/s1
InChIKeyFMSCBQFTEBBTMH-ZSTVRAHCSA-N
XLogP-0.43
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate with MolForge

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Related Compounds

methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 163027923
methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 177444322
methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 162976146
methyl (2E,3E,5E,7Z,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 139586298
methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
CID 162898040
methyl (2Z,3E,5E,7E,9Z)-2-ethylidene-11-[(5E)-5-(2-methoxy-2-oxoethylidene)-2-oxopyrrolidin-3-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
CID 10173181
dimethyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
CID 135008119
(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-1-[(2E,4E,6E,8E,10Z)-2,6,8,10-tetramethyldodeca-2,4,6,8,10-pentaenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 15942871
methyl (3E,5Z)-6-hydroxy-3-methyl-2-oxohexa-3,5-dienoate
CID 177478152
methyl (1S,5S,6R)-6-tert-butyl-2-oxabicyclo[3.1.0]hexane-5-carboxylate
CID 11030788
methyl 3-(1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl)-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
CID 73072273
methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate
CID 129074012

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate?
The IUPAC name of methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate (CID 177480768) is methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate.
What is the SMILES notation for methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate?
The canonical SMILES for methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate is C/C=C(\C=C(/C)[C@@H](O)[C@@](C)(O)/C=C/C=C(\C)C(=O)[C@@]1(O)C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC.
What is the InChIKey of methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate?
The InChIKey is FMSCBQFTEBBTMH-ZSTVRAHCSA-N. The full InChI is InChI=1S/C23H31NO9/c1-6-15(18(27)32-5)12-14(3)16(25)21(4,29)9-7-8-13(2)17(26)23(31)19-22(30,10-11-33-19)24-20(23)28/h6-9,12,16,19,25,29-31H,10-11H2,1-5H3,(H,24,28)/b9-7+,13-8+,14-12+,15-6+/t16-,19+,21+,22+,23+/m1/s1.
What are the key properties of methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate?
methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate has a molecular weight of 465.50 g/mol, XLogP of -0.43, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5R,6S,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-5,6-dihydroxy-4,6,10-trimethyl-11-oxoundeca-3,7,9-trienoate is sourced from PubChem (CID 177480768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).