methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate

C27H36O13 — CID 71473354

IUPACmethyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate
SMILESCOC(=O)[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2O[C@H]2C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@]3(O)CC[C@]21C
InChIInChI=1S/C27H36O13/c1-24-5-6-26(34)22(32)39-14(12-4-7-36-11-12)9-25(26,2)16(24)8-13-20(37-13)27(24,23(33)35-3)40-21-19(31)18(30)17(29)15(10-28)38-21/h4,7,11,13-21,28-31,34H,5-6,8-10H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20-,21-,24+,25-,26-,27-/m0/s1
InChIKeyFDDJRGLDXPHDMD-ATTUTDCVSA-N
MW568.57 g/mol
LogP-0.68
Rot. Bonds5

About methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate

methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate (PubChem CID 71473354) has the molecular formula C27H36O13 and a molecular weight of 568.57 g/mol. Its IUPAC name is methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate
PubChem CID71473354
Molecular FormulaC27H36O13
Molecular Weight568.57 g/mol
Exact Mass568.22
IUPAC Namemethyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate
SMILESCOC(=O)[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2O[C@H]2C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@]3(O)CC[C@]21C
InChIInChI=1S/C27H36O13/c1-24-5-6-26(34)22(32)39-14(12-4-7-36-11-12)9-25(26,2)16(24)8-13-20(37-13)27(24,23(33)35-3)40-21-19(31)18(30)17(29)15(10-28)38-21/h4,7,11,13-21,28-31,34H,5-6,8-10H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20-,21-,24+,25-,26-,27-/m0/s1
InChIKeyFDDJRGLDXPHDMD-ATTUTDCVSA-N
XLogP-0.68
TPSA197.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate with MolForge

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Related Compounds

(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione
CID 24762503
methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 10392456
methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 163069224
(1R,2S,3S,5R,8S,11R,12R,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
CID 163075373
methyl (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylate
CID 23902368
methyl (2R,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 162936946
methyl (2S,4aR,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 163191642
(1R,2S,3S,5S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
CID 71473390
methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 10950875
methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate
CID 162969812
(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 163097825
(1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 162830837

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate?
The IUPAC name of methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate (CID 71473354) is methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate is COC(=O)[C@@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2O[C@H]2C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@]3(O)CC[C@]21C.
What is the InChIKey of methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate?
The InChIKey is FDDJRGLDXPHDMD-ATTUTDCVSA-N. The full InChI is InChI=1S/C27H36O13/c1-24-5-6-26(34)22(32)39-14(12-4-7-36-11-12)9-25(26,2)16(24)8-13-20(37-13)27(24,23(33)35-3)40-21-19(31)18(30)17(29)15(10-28)38-21/h4,7,11,13-21,28-31,34H,5-6,8-10H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20-,21-,24+,25-,26-,27-/m0/s1.
What are the key properties of methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate?
methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate has a molecular weight of 568.57 g/mol, XLogP of -0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate is sourced from PubChem (CID 71473354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).