(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

C32H44N2O8 — CID 90670391

IUPAC(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
SMILESCCN(CC)CCO/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/C32H44N2O8/c1-7-34(8-2)12-14-39-33-22-15-21-28(3,4)41-23-16-24(35)38-18-31(21,23)20-9-11-29(5)25(19-10-13-37-17-19)40-27(36)26-32(29,42-26)30(20,22)6/h10,13,17,20-21,23,25-26H,7-9,11-12,14-16,18H2,1-6H3/b33-22-/t20-,21-,23-,25-,26+,29-,30-,31+,32+/m0/s1
InChIKeyYBSURWXYGXIXHC-RTVHNZSVSA-N
MW584.71 g/mol
LogP4.28
Rot. Bonds7

About (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

(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 (PubChem CID 90670391) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90670391
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name(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
SMILESCCN(CC)CCO/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/C32H44N2O8/c1-7-34(8-2)12-14-39-33-22-15-21-28(3,4)41-23-16-24(35)38-18-31(21,23)20-9-11-29(5)25(19-10-13-37-17-19)40-27(36)26-32(29,42-26)30(20,22)6/h10,13,17,20-21,23,25-26H,7-9,11-12,14-16,18H2,1-6H3/b33-22-/t20-,21-,23-,25-,26+,29-,30-,31+,32+/m0/s1
InChIKeyYBSURWXYGXIXHC-RTVHNZSVSA-N
XLogP4.28
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)CCO/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 (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?
The InChIKey is YBSURWXYGXIXHC-RTVHNZSVSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-7-34(8-2)12-14-39-33-22-15-21-28(3,4)41-23-16-24(35)38-18-31(21,23)20-9-11-29(5)25(19-10-13-37-17-19)40-27(36)26-32(29,42-26)30(20,22)6/h10,13,17,20-21,23,25-26H,7-9,11-12,14-16,18H2,1-6H3/b33-22-/t20-,21-,23-,25-,26+,29-,30-,31+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 584.71 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90670391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).