3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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

C43H63N3O5 — CID 145344864

IUPAC3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCc2nccn2C)CC1=O
InChIInChI=1S/C43H63N3O5/c1-24(2)37-32(48)21-43(22-36(49)45-23-35-44-17-18-46(35)8)16-12-30-27(38(37)43)9-10-34-41(30,6)15-13-33-40(4,5)26(11-14-42(33,34)7)19-31(47)28-20-29(25(28)3)39(50)51/h17-18,24-30,33-34H,9-16,19-23H2,1-8H3,(H,45,49)(H,50,51)
InChIKeyLETWABMRULHAOT-UHFFFAOYSA-N
MW701.99 g/mol
LogP7.95
Rot. Bonds9

About 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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

3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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 (PubChem CID 145344864) has the molecular formula C43H63N3O5 and a molecular weight of 701.99 g/mol. Its IUPAC name is 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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.

Molecular Properties

Compound Name3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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
PubChem CID145344864
Molecular FormulaC43H63N3O5
Molecular Weight701.99 g/mol
Exact Mass701.48
IUPAC Name3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCc2nccn2C)CC1=O
InChIInChI=1S/C43H63N3O5/c1-24(2)37-32(48)21-43(22-36(49)45-23-35-44-17-18-46(35)8)16-12-30-27(38(37)43)9-10-34-41(30,6)15-13-33-40(4,5)26(11-14-42(33,34)7)19-31(47)28-20-29(25(28)3)39(50)51/h17-18,24-30,33-34H,9-16,19-23H2,1-8H3,(H,45,49)(H,50,51)
InChIKeyLETWABMRULHAOT-UHFFFAOYSA-N
XLogP7.95
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.99
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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?
The IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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 (CID 145344864) is 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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.
What is the SMILES notation for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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?
The canonical SMILES for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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 is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCc2nccn2C)CC1=O.
What is the InChIKey of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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?
The InChIKey is LETWABMRULHAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N3O5/c1-24(2)37-32(48)21-43(22-36(49)45-23-35-44-17-18-46(35)8)16-12-30-27(38(37)43)9-10-34-41(30,6)15-13-33-40(4,5)26(11-14-42(33,34)7)19-31(47)28-20-29(25(28)3)39(50)51/h17-18,24-30,33-34H,9-16,19-23H2,1-8H3,(H,45,49)(H,50,51).
What are the key properties of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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?
3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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 has a molecular weight of 701.99 g/mol, XLogP of 7.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]-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 is sourced from PubChem (CID 145344864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).