[3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene

C51H84N4O4 — CID 144988873

About [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene

[3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene (PubChem CID 144988873) has the molecular formula C51H84N4O4 and a molecular weight of 817.26 g/mol. Its IUPAC name is [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene.

Molecular Properties

• Compound Name: [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene
• PubChem CID: 144988873
• Molecular Formula: C51H84N4O4
• Molecular Weight: 817.26 g/mol
• Exact Mass: 816.65
• IUPAC Name: [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene
• SMILES: C.C=CC.CC1C(C=O)CC1C(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)N6CCCC6c6nc(C(C)(C)C)cn6CCN(C)C)CCCC5C4CCC23)C1C
• InChI: InChI=1S/C47H74N4O4.C3H6.CH4/c1-29-31(28-52)26-33(29)42(53)55-38-18-21-45(6)34(30(38)2)16-20-46(7)35-17-22-47(19-10-12-36(47)32(35)14-15-39(45)46)43(54)51-23-11-13-37(51)41-48-40(44(3,4)5)27-50(41)25-24-49(8)9;1-3-2;/h27-39H,10-26H2,1-9H3;3H,1H2,2H3;1H4
• InChIKey: DSXAWDAVTNMOHG-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.26
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene?

The IUPAC name of [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene (CID 144988873) is [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene.

What is the SMILES notation for [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene?

The canonical SMILES for [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene is C.C=CC.CC1C(C=O)CC1C(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(C(=O)N6CCCC6c6nc(C(C)(C)C)cn6CCN(C)C)CCCC5C4CCC23)C1C.

What is the InChIKey of [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene?

The InChIKey is DSXAWDAVTNMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N4O4.C3H6.CH4/c1-29-31(28-52)26-33(29)42(53)55-38-18-21-45(6)34(30(38)2)16-20-46(7)35-17-22-47(19-10-12-36(47)32(35)14-15-39(45)46)43(54)51-23-11-13-37(51)41-48-40(44(3,4)5)27-50(41)25-24-49(8)9;1-3-2;/h27-39H,10-26H2,1-9H3;3H,1H2,2H3;1H4.

What are the key properties of [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene?

[3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene has a molecular weight of 817.26 g/mol, XLogP of 10.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-[2-[4-tert-butyl-1-[2-(dimethylamino)ethyl]imidazol-2-yl]pyrrolidine-1-carbonyl]-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-yl] 3-formyl-2-methylcyclobutane-1-carboxylate;methane;prop-1-ene is sourced from PubChem (CID 144988873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).