(2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide

C33H46N2O9 — CID 54692131

IUPAC(2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide
SMILESCC(/C=C/C(O)=C1\C(=O)[C@H]([C@H](C)C(=O)N(C)C)N([C@@H]2CC[C@H](O)[C@H](C)O2)C1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C=C[C@@]23CO3)[C@@H]1C
InChIInChI=1S/C33H46N2O9/c1-17(15-18(2)29-19(3)24-13-14-33(16-41-33)32(6,43-24)44-29)9-10-23(37)26-28(38)27(20(4)30(39)34(7)8)35(31(26)40)25-12-11-22(36)21(5)42-25/h9-10,13-15,18-22,24-25,27,29,36-37H,11-12,16H2,1-8H3/b10-9+,17-15+,26-23-/t18-,19+,20+,21+,22+,24-,25+,27+,29-,32-,33-/m1/s1
InChIKeyBPSROAAXYOHUSW-QWTWUNCYSA-N
MW614.74 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide

(2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide (PubChem CID 54692131) has the molecular formula C33H46N2O9 and a molecular weight of 614.74 g/mol. Its IUPAC name is (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide
PubChem CID54692131
Molecular FormulaC33H46N2O9
Molecular Weight614.74 g/mol
Exact Mass614.32
IUPAC Name(2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide
SMILESCC(/C=C/C(O)=C1\C(=O)[C@H]([C@H](C)C(=O)N(C)C)N([C@@H]2CC[C@H](O)[C@H](C)O2)C1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C=C[C@@]23CO3)[C@@H]1C
InChIInChI=1S/C33H46N2O9/c1-17(15-18(2)29-19(3)24-13-14-33(16-41-33)32(6,43-24)44-29)9-10-23(37)26-28(38)27(20(4)30(39)34(7)8)35(31(26)40)25-12-11-22(36)21(5)42-25/h9-10,13-15,18-22,24-25,27,29,36-37H,11-12,16H2,1-8H3/b10-9+,17-15+,26-23-/t18-,19+,20+,21+,22+,24-,25+,27+,29-,32-,33-/m1/s1
InChIKeyBPSROAAXYOHUSW-QWTWUNCYSA-N
XLogP2.80
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide (CID 54692131) is (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide is CC(/C=C/C(O)=C1\C(=O)[C@H]([C@H](C)C(=O)N(C)C)N([C@@H]2CC[C@H](O)[C@H](C)O2)C1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C=C[C@@]23CO3)[C@@H]1C.
What is the InChIKey of (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide?
The InChIKey is BPSROAAXYOHUSW-QWTWUNCYSA-N. The full InChI is InChI=1S/C33H46N2O9/c1-17(15-18(2)29-19(3)24-13-14-33(16-41-33)32(6,43-24)44-29)9-10-23(37)26-28(38)27(20(4)30(39)34(7)8)35(31(26)40)25-12-11-22(36)21(5)42-25/h9-10,13-15,18-22,24-25,27,29,36-37H,11-12,16H2,1-8H3/b10-9+,17-15+,26-23-/t18-,19+,20+,21+,22+,24-,25+,27+,29-,32-,33-/m1/s1.
What are the key properties of (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide?
(2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide has a molecular weight of 614.74 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4Z)-4-[(2E,4E,6R)-6-[(1R,3R,4S,5R,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3,5-dioxopyrrolidin-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 54692131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).