(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane

C41H42Co2N2O12 — CID 157404589

IUPAC(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane
SMILESC=C=CCN1C(=O)[C@@H]2C(/C=C\C3OC(C=C)[C@H]4C(=O)N(CCCCC)C(=O)[C@@H]34)OC(/C=C\c3ccccc3)[C@@H]2C1=O.CC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C33H36N2O6.C2H6.6CO.2Co/c1-4-7-12-20-35-30(36)26-22(6-3)40-24(27(26)31(35)37)17-18-25-29-28(32(38)34(33(29)39)19-8-5-2)23(41-25)16-15-21-13-10-9-11-14-21;7*1-2;;/h6,8-11,13-18,22-29H,2-4,7,12,19-20H2,1H3;1-2H3;;;;;;;;/b16-15-,18-17-;;;;;;;;;/t22?,23?,24?,25?,26-,27+,28+,29-;;;;;;;;;/m1........./s1
InChIKeyBNOOEKTXVLJBEH-XBXJDEMCSA-N
MW872.65 g/mol
LogP4.51
Rot. Bonds11

About (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane

(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane (PubChem CID 157404589) has the molecular formula C41H42Co2N2O12 and a molecular weight of 872.65 g/mol. Its IUPAC name is (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane.

Molecular Properties

Compound Name(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane
PubChem CID157404589
Molecular FormulaC41H42Co2N2O12
Molecular Weight872.65 g/mol
Exact Mass872.14
IUPAC Name(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane
SMILESC=C=CCN1C(=O)[C@@H]2C(/C=C\C3OC(C=C)[C@H]4C(=O)N(CCCCC)C(=O)[C@@H]34)OC(/C=C\c3ccccc3)[C@@H]2C1=O.CC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C33H36N2O6.C2H6.6CO.2Co/c1-4-7-12-20-35-30(36)26-22(6-3)40-24(27(26)31(35)37)17-18-25-29-28(32(38)34(33(29)39)19-8-5-2)23(41-25)16-15-21-13-10-9-11-14-21;7*1-2;;/h6,8-11,13-18,22-29H,2-4,7,12,19-20H2,1H3;1-2H3;;;;;;;;/b16-15-,18-17-;;;;;;;;;/t22?,23?,24?,25?,26-,27+,28+,29-;;;;;;;;;/m1........./s1
InChIKeyBNOOEKTXVLJBEH-XBXJDEMCSA-N
XLogP4.51
TPSA212.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane?
The IUPAC name of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane (CID 157404589) is (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane.
What is the SMILES notation for (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane?
The canonical SMILES for (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane is C=C=CCN1C(=O)[C@@H]2C(/C=C\C3OC(C=C)[C@H]4C(=O)N(CCCCC)C(=O)[C@@H]34)OC(/C=C\c3ccccc3)[C@@H]2C1=O.CC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].
What is the InChIKey of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane?
The InChIKey is BNOOEKTXVLJBEH-XBXJDEMCSA-N. The full InChI is InChI=1S/C33H36N2O6.C2H6.6CO.2Co/c1-4-7-12-20-35-30(36)26-22(6-3)40-24(27(26)31(35)37)17-18-25-29-28(32(38)34(33(29)39)19-8-5-2)23(41-25)16-15-21-13-10-9-11-14-21;7*1-2;;/h6,8-11,13-18,22-29H,2-4,7,12,19-20H2,1H3;1-2H3;;;;;;;;/b16-15-,18-17-;;;;;;;;;/t22?,23?,24?,25?,26-,27+,28+,29-;;;;;;;;;/m1........./s1.
What are the key properties of (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane?
(3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane has a molecular weight of 872.65 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[(Z)-2-[(3aR,6aS)-5-buta-2,3-dienyl-4,6-dioxo-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-1-yl]ethenyl]-1-ethenyl-5-pentyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione;carbon monoxide;cobalt;ethane is sourced from PubChem (CID 157404589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).