[(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

C28H33NO9 — CID 177418052

IUPAC[(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
SMILESCC(=O)O/N=C1\C[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@@]12C
InChIInChI=1S/C28H33NO9/c1-14(30)38-29-18-10-17-24(2,3)36-19-11-20(31)34-13-27(17,19)16-6-8-25(4)21(15-7-9-33-12-15)35-23(32)22-28(25,37-22)26(16,18)5/h7,9,12,16-17,19,21-22H,6,8,10-11,13H2,1-5H3/b29-18+/t16-,17-,19-,21-,22+,25-,26+,27+,28-/m0/s1
InChIKeyBXTUBFQDINROFM-SZSUCJISSA-N
MW527.57 g/mol
LogP3.49
Rot. Bonds2

About [(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

[(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 (PubChem CID 177418052) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177418052
Molecular FormulaC28H33NO9
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name[(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
SMILESCC(=O)O/N=C1\C[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@@]12C
InChIInChI=1S/C28H33NO9/c1-14(30)38-29-18-10-17-24(2,3)36-19-11-20(31)34-13-27(17,19)16-6-8-25(4)21(15-7-9-33-12-15)35-23(32)22-28(25,37-22)26(16,18)5/h7,9,12,16-17,19,21-22H,6,8,10-11,13H2,1-5H3/b29-18+/t16-,17-,19-,21-,22+,25-,26+,27+,28-/m0/s1
InChIKeyBXTUBFQDINROFM-SZSUCJISSA-N
XLogP3.49
TPSA126.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 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,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
(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
[(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
[(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
[(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
(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
(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O/N=C1\C[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@@]12C.
What is the InChIKey of [(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?
The InChIKey is BXTUBFQDINROFM-SZSUCJISSA-N. The full InChI is InChI=1S/C28H33NO9/c1-14(30)38-29-18-10-17-24(2,3)36-19-11-20(31)34-13-27(17,19)16-6-8-25(4)21(15-7-9-33-12-15)35-23(32)22-28(25,37-22)26(16,18)5/h7,9,12,16-17,19,21-22H,6,8,10-11,13H2,1-5H3/b29-18+/t16-,17-,19-,21-,22+,25-,26+,27+,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 527.57 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177418052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).