3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene

C48H71ClN2O7 — CID 145344675

About 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene

3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene (PubChem CID 145344675) has the molecular formula C48H71ClN2O7 and a molecular weight of 823.56 g/mol. Its IUPAC name is 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene.

Molecular Properties

• Compound Name: 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene
• PubChem CID: 145344675
• Molecular Formula: C48H71ClN2O7
• Molecular Weight: 823.56 g/mol
• Exact Mass: 822.49
• IUPAC Name: 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNCC(O)(O)NC=O)CC1=O.Cc1ccc(Cl)cc1
• InChI: InChI=1S/C41H64N2O7.C7H7Cl/c1-23(2)34-31(46)20-40(16-17-42-21-41(49,50)43-22-44)15-11-29-26(35(34)40)8-9-33-38(29,6)14-12-32-37(4,5)25(10-13-39(32,33)7)18-30(45)27-19-28(24(27)3)36(47)48;1-6-2-4-7(8)5-3-6/h22-29,32-33,42,49-50H,8-21H2,1-7H3,(H,43,44)(H,47,48);2-5H,1H3
• InChIKey: VOVKUGPUDJLWGC-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 153.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.56
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene?

The IUPAC name of 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene (CID 145344675) is 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene.

What is the SMILES notation for 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene?

The canonical SMILES for 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNCC(O)(O)NC=O)CC1=O.Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene?

The InChIKey is VOVKUGPUDJLWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N2O7.C7H7Cl/c1-23(2)34-31(46)20-40(16-17-42-21-41(49,50)43-22-44)15-11-29-26(35(34)40)8-9-33-38(29,6)14-12-32-37(4,5)25(10-13-39(32,33)7)18-30(45)27-19-28(24(27)3)36(47)48;1-6-2-4-7(8)5-3-6/h22-29,32-33,42,49-50H,8-21H2,1-7H3,(H,43,44)(H,47,48);2-5H,1H3.

What are the key properties of 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene?

3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene has a molecular weight of 823.56 g/mol, XLogP of 8.52, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[(2-formamido-2,2-dihydroxyethyl)amino]ethyl]-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-chloro-4-methylbenzene is sourced from PubChem (CID 145344675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).