N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide

C49H79N3O4 — CID 142280989

About N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide

N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide (PubChem CID 142280989) has the molecular formula C49H79N3O4 and a molecular weight of 774.19 g/mol. Its IUPAC name is N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide.

Molecular Properties

• Compound Name: N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide
• PubChem CID: 142280989
• Molecular Formula: C49H79N3O4
• Molecular Weight: 774.19 g/mol
• Exact Mass: 773.61
• IUPAC Name: N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide
• SMILES: C=C(OC1CCC2(C)C(CCC3(C)C4CCC5(C(C)(C)C/C=C/N=C/C(C)=N/C=O)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C)C1CC(C)C1C.CC.NC=O
• InChI: InChI=1S/C46H70N2O3.C2H6.CH3NO/c1-28(2)40-36(50)25-46(42(7,8)19-13-23-47-26-30(4)48-27-49)22-16-35-33(41(40)46)14-15-38-44(35,11)20-17-37-43(9,10)39(18-21-45(37,38)12)51-32(6)34-24-29(3)31(34)5;1-2;2-1-3/h13,23,26-29,31,33-35,37-39H,6,14-22,24-25H2,1-5,7-12H3;1-2H3;1H,(H2,2,3)/b23-13+,47-26+,48-30+
• InChIKey: PGAQGRIIJFAPDK-HFGYHTSSSA-N
• XLogP: 11.51
• TPSA: 111.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.19
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide?

The IUPAC name of N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide (CID 142280989) is N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide.

What is the SMILES notation for N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide?

The canonical SMILES for N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide is C=C(OC1CCC2(C)C(CCC3(C)C4CCC5(C(C)(C)C/C=C/N=C/C(C)=N/C=O)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C)C1CC(C)C1C.CC.NC=O.

What is the InChIKey of N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide?

The InChIKey is PGAQGRIIJFAPDK-HFGYHTSSSA-N. The full InChI is InChI=1S/C46H70N2O3.C2H6.CH3NO/c1-28(2)40-36(50)25-46(42(7,8)19-13-23-47-26-30(4)48-27-49)22-16-35-33(41(40)46)14-15-38-44(35,11)20-17-37-43(9,10)39(18-21-45(37,38)12)51-32(6)34-24-29(3)31(34)5;1-2;2-1-3/h13,23,26-29,31,33-35,37-39H,6,14-22,24-25H2,1-5,7-12H3;1-2H3;1H,(H2,2,3)/b23-13+,47-26+,48-30+;;.

What are the key properties of N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide?

N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide has a molecular weight of 774.19 g/mol, XLogP of 11.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-4-[9-[1-(2,3-dimethylcyclobutyl)ethenoxy]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-4-methylpent-1-enyl]iminopropan-2-ylidene]formamide;ethane;formamide is sourced from PubChem (CID 142280989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).