[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate

C28H32O10 — CID 162905459

IUPAC[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@H]2C(C)(C)O[C@@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C
InChIInChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16+,19-,20-,21-,22+,25-,26-,27-,28-/m0/s1
InChIKeyYBJGIQUVRQCMSY-QRPSYTOTSA-N
MW528.55 g/mol
LogP2.68
Rot. Bonds2

About [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate

[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate (PubChem CID 162905459) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
PubChem CID162905459
Molecular FormulaC28H32O10
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC Name[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@H]2C(C)(C)O[C@@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C
InChIInChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16+,19-,20-,21-,22+,25-,26-,27-,28-/m0/s1
InChIKeyYBJGIQUVRQCMSY-QRPSYTOTSA-N
XLogP2.68
TPSA130.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
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,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate with MolForge

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Related Compounds

(2S,7R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162926277
[(1R,2R,7S,10R,12S,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-yl] acetate
CID 101211609
[(2R,7S,10R,11R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate
CID 162968319
[(1S,2R,7S,10R,11R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate
CID 95223057
(2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 163018190
[(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
(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
(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
(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
[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate
CID 71501590
[(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate
CID 162947986
(1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 163094771

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate?
The IUPAC name of [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate (CID 162905459) is [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate.
What is the SMILES notation for [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate?
The canonical SMILES for [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate is CC(=O)O[C@H]1C(=O)[C@H]2C(C)(C)O[C@@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]43[C@@]21C.
What is the InChIKey of [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate?
The InChIKey is YBJGIQUVRQCMSY-QRPSYTOTSA-N. The full InChI is InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16+,19-,20-,21-,22+,25-,26-,27-,28-/m0/s1.
What are the key properties of [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate?
[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate has a molecular weight of 528.55 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate is sourced from PubChem (CID 162905459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).