3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine

C56H84ClN3O7 — CID 145344832

About 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine

3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine (PubChem CID 145344832) has the molecular formula C56H84ClN3O7 and a molecular weight of 946.75 g/mol. Its IUPAC name is 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine
• PubChem CID: 145344832
• Molecular Formula: C56H84ClN3O7
• Molecular Weight: 946.75 g/mol
• Exact Mass: 945.60
• IUPAC Name: 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCC(C)(C)NC=O)CC1=O.Cc1ccc(Cl)cc1OCCN1CCCC1
• InChI: InChI=1S/C43H66N2O6.C13H18ClNO/c1-24(2)36-32(48)20-43(21-35(49)44-22-39(4,5)45-23-46)17-13-30-27(37(36)43)10-11-34-41(30,8)16-14-33-40(6,7)26(12-15-42(33,34)9)18-31(47)28-19-29(25(28)3)38(50)51;1-11-4-5-12(14)10-13(11)16-9-8-15-6-2-3-7-15/h23-30,33-34H,10-22H2,1-9H3,(H,44,49)(H,45,46)(H,50,51);4-5,10H,2-3,6-9H2,1H3
• InChIKey: NBGBHYCHRMELET-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.75
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine?

The IUPAC name of 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine (CID 145344832) is 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine.

What is the SMILES notation for 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine?

The canonical SMILES for 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCC(C)(C)NC=O)CC1=O.Cc1ccc(Cl)cc1OCCN1CCCC1.

What is the InChIKey of 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine?

The InChIKey is NBGBHYCHRMELET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O6.C13H18ClNO/c1-24(2)36-32(48)20-43(21-35(49)44-22-39(4,5)45-23-46)17-13-30-27(37(36)43)10-11-34-41(30,8)16-14-33-40(6,7)26(12-15-42(33,34)9)18-31(47)28-19-29(25(28)3)38(50)51;1-11-4-5-12(14)10-13(11)16-9-8-15-6-2-3-7-15/h23-30,33-34H,10-22H2,1-9H3,(H,44,49)(H,45,46)(H,50,51);4-5,10H,2-3,6-9H2,1H3.

What are the key properties of 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine?

3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine has a molecular weight of 946.75 g/mol, XLogP of 10.66, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[(2-formamido-2-methylpropyl)amino]-2-oxoethyl]-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-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;1-[2-(5-chloro-2-methylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 145344832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).