3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C44H62N2O5 — CID 145344673

IUPAC3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(C(=O)NCCC23CCC4C(CCC5C4(C)CCC4C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C2=C(C(C)C)C(=O)C3)cn1
InChIInChI=1S/C44H62N2O5/c1-24(2)38-36(48)22-44(18-19-45-40(49)29-9-8-25(3)46-23-29)17-14-34-30(39(38)44)10-11-37-42(6)15-12-28(26(4)33(42)13-16-43(34,37)7)20-35(47)31-21-32(27(31)5)41(50)51/h8-9,23-24,26-28,30-34,37H,10-22H2,1-7H3,(H,45,49)(H,50,51)
InChIKeyYSAIQXWWUPLRTH-UHFFFAOYSA-N
MW698.99 g/mol
LogP8.64
Rot. Bonds9

About 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344673) has the molecular formula C44H62N2O5 and a molecular weight of 698.99 g/mol. Its IUPAC name is 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
PubChem CID145344673
Molecular FormulaC44H62N2O5
Molecular Weight698.99 g/mol
Exact Mass698.47
IUPAC Name3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(C(=O)NCCC23CCC4C(CCC5C4(C)CCC4C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C2=C(C(C)C)C(=O)C3)cn1
InChIInChI=1S/C44H62N2O5/c1-24(2)38-36(48)22-44(18-19-45-40(49)29-9-8-25(3)46-23-29)17-14-34-30(39(38)44)10-11-37-42(6)15-12-28(26(4)33(42)13-16-43(34,37)7)20-35(47)31-21-32(27(31)5)41(50)51/h8-9,23-24,26-28,30-34,37H,10-22H2,1-7H3,(H,45,49)(H,50,51)
InChIKeyYSAIQXWWUPLRTH-UHFFFAOYSA-N
XLogP8.64
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344673) is 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is Cc1ccc(C(=O)NCCC23CCC4C(CCC5C4(C)CCC4C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C2=C(C(C)C)C(=O)C3)cn1.
What is the InChIKey of 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is YSAIQXWWUPLRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N2O5/c1-24(2)38-36(48)22-44(18-19-45-40(49)29-9-8-25(3)46-23-29)17-14-34-30(39(38)44)10-11-37-42(6)15-12-28(26(4)33(42)13-16-43(34,37)7)20-35(47)31-21-32(27(31)5)41(50)51/h8-9,23-24,26-28,30-34,37H,10-22H2,1-7H3,(H,45,49)(H,50,51).
What are the key properties of 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 698.99 g/mol, XLogP of 8.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5b,8,11a-trimethyl-3a-[2-[(6-methylpyridine-3-carbonyl)amino]ethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).