1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate

C44H63NO5 — CID 130199726

IUPAC1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)C6CC(C(=O)OCc7ccccc7)C6C)CCC54C)C3CCC2(CCN)CC1=O
InChIInChI=1S/C44H63NO5/c1-26(2)37-33(46)24-44(21-22-45)20-15-32-29(38(37)44)13-14-35-42(32,6)18-16-34-41(4,5)36(17-19-43(34,35)7)50-40(48)31-23-30(27(31)3)39(47)49-25-28-11-9-8-10-12-28/h8-12,26-27,29-32,34-36H,13-25,45H2,1-7H3
InChIKeyMXRSXNLYVUUBQT-UHFFFAOYSA-N
MW685.99 g/mol
LogP8.85
Rot. Bonds8

About 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate

1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate (PubChem CID 130199726) has the molecular formula C44H63NO5 and a molecular weight of 685.99 g/mol. Its IUPAC name is 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate
PubChem CID130199726
Molecular FormulaC44H63NO5
Molecular Weight685.99 g/mol
Exact Mass685.47
IUPAC Name1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)C6CC(C(=O)OCc7ccccc7)C6C)CCC54C)C3CCC2(CCN)CC1=O
InChIInChI=1S/C44H63NO5/c1-26(2)37-33(46)24-44(21-22-45)20-15-32-29(38(37)44)13-14-35-42(32,6)18-16-34-41(4,5)36(17-19-43(34,35)7)50-40(48)31-23-30(27(31)3)39(47)49-25-28-11-9-8-10-12-28/h8-12,26-27,29-32,34-36H,13-25,45H2,1-7H3
InChIKeyMXRSXNLYVUUBQT-UHFFFAOYSA-N
XLogP8.85
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.99
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate with MolForge

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Related Compounds

4-[[3a-[2-[(2-aminoacetyl)-benzylamino]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]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647554
3-[2-[3a-(2-aminoethyl)-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-carbaldehyde
CID 130200048
3-[2-[3a-[2-[[difluoro(phenyl)methyl]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
CID 145344721
acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one
CID 143827308
3-[2-[3a-[2-[(3-aminooxetane-3-carbonyl)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
CID 145344724
cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-isocyanato-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
CID 129056551
4-[[3a-[2-[carboxymethyl(propan-2-yl)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]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 144647733
cis-1-O-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
CID 130199852
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
cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(4-methoxyphenyl)methoxycarbonylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
CID 134260014
3-[2-[5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(thiomorpholin-4-ylmethyl)phenyl]methylamino]ethyl]-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 145344547
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[2-[2-aminoethyl(benzyl)amino]ethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 134260038

Frequently Asked Questions

What is the IUPAC name of 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
The IUPAC name of 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate (CID 130199726) is 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
The canonical SMILES for 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)C6CC(C(=O)OCc7ccccc7)C6C)CCC54C)C3CCC2(CCN)CC1=O.
What is the InChIKey of 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
The InChIKey is MXRSXNLYVUUBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63NO5/c1-26(2)37-33(46)24-44(21-22-45)20-15-32-29(38(37)44)13-14-35-42(32,6)18-16-34-41(4,5)36(17-19-43(34,35)7)50-40(48)31-23-30(27(31)3)39(47)49-25-28-11-9-8-10-12-28/h8-12,26-27,29-32,34-36H,13-25,45H2,1-7H3.
What are the key properties of 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate?
1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate has a molecular weight of 685.99 g/mol, XLogP of 8.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3a-(2-aminoethyl)-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] 3-O-benzyl 2-methylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 130199726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).