(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione

C26H30O10 — CID 163084926

IUPAC(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@@]54[C@]2(C)C(=O)C[C@@H]13
InChIInChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,17-19,29H,5-6,8-10H2,1-4H3/t12-,13-,15-,17-,18-,19+,23-,24-,25+,26-/m0/s1
InChIKeyDNNFETMOXYZICP-LJAAIOHFSA-N
MW502.52 g/mol
LogP0.97
Rot. Bonds1

About (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione

(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione (PubChem CID 163084926) has the molecular formula C26H30O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione.

Molecular Properties

Compound Name(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
PubChem CID163084926
Molecular FormulaC26H30O10
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@@]54[C@]2(C)C(=O)C[C@@H]13
InChIInChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,17-19,29H,5-6,8-10H2,1-4H3/t12-,13-,15-,17-,18-,19+,23-,24-,25+,26-/m0/s1
InChIKeyDNNFETMOXYZICP-LJAAIOHFSA-N
XLogP0.97
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione with MolForge

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Related Compounds

(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-2-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 163191019
(1S,2R,10R,13R,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 162918700
(1S,2R,10R,13S,14R,16R,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 162918691
(2R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 10096259
13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 73236888
[7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979757
[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979759
[(E)-[(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-ylidene]amino] acetate
CID 177418052
(1R,2R,7S,10R,13R,14R,15S,18S,19S)-18-(furan-3-yl)-14-hydroxy-9,9,13,15,19-pentamethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosane-5,12,16-trione
CID 153496777
(1R,2R,4'S,5R,6S,7R,10R,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione
CID 162993379
(1R,2R,7S,10R,12Z,13S,14S,16S,19S,20S)-12-[2-(diethylamino)ethoxyimino]-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,17-dione
CID 90670391
[4-[(1R,2R,4S,7R,8S,11R,12R,13S)-13-methoxy-1,8,12,13,15,15-hexamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-7-yl]-5-oxo-2H-furan-2-yl] acetate
CID 10816101

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione?
The IUPAC name of (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione (CID 163084926) is (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione.
What is the SMILES notation for (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione?
The canonical SMILES for (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione is CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](C5=C[C@@H](O)OC5=O)OC(=O)[C@H]5O[C@@]54[C@]2(C)C(=O)C[C@@H]13.
What is the InChIKey of (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione?
The InChIKey is DNNFETMOXYZICP-LJAAIOHFSA-N. The full InChI is InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,17-19,29H,5-6,8-10H2,1-4H3/t12-,13-,15-,17-,18-,19+,23-,24-,25+,26-/m0/s1.
What are the key properties of (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione?
(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione has a molecular weight of 502.52 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione is sourced from PubChem (CID 163084926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).