(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

C26H30O11 — CID 71473390

IUPAC(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
SMILESC[C@@]12C[C@@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2
InChIInChI=1S/C26H30O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h3-5,7-8,11,14-20,22,27-30H,6,9-10H2,1-2H3/t14-,15+,16-,17-,18+,19-,20+,22+,24-,25-,26+/m1/s1
InChIKeyCLMFOKCFOQCBFM-JSDDLBGMSA-N
MW518.52 g/mol
LogP0.28
Rot. Bonds4

About (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

(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 (PubChem CID 71473390) has the molecular formula C26H30O11 and a molecular weight of 518.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71473390
Molecular FormulaC26H30O11
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Name(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
SMILESC[C@@]12C[C@@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2
InChIInChI=1S/C26H30O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h3-5,7-8,11,14-20,22,27-30H,6,9-10H2,1-2H3/t14-,15+,16-,17-,18+,19-,20+,22+,24-,25-,26+/m1/s1
InChIKeyCLMFOKCFOQCBFM-JSDDLBGMSA-N
XLogP0.28
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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 (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
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
(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
2-(furan-3-yl)-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
CID 56671447
(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
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
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
(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
CID 10406089

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C[C@@H](c3ccoc3)OC(=O)C1=CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O2.
What is the InChIKey of (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?
The InChIKey is CLMFOKCFOQCBFM-JSDDLBGMSA-N. The full InChI is InChI=1S/C26H30O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h3-5,7-8,11,14-20,22,27-30H,6,9-10H2,1-2H3/t14-,15+,16-,17-,18+,19-,20+,22+,24-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.52 g/mol, XLogP of 0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71473390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).