4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C29H45NO4 — CID 53477220

IUPAC4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]23CCC4[C@](C)(C(=O)OCCCCN5CCCCC5)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C29H45NO4/c1-21-24(31)28-14-10-22-26(2,23(28)11-15-29(21,33)20-28)12-9-13-27(22,3)25(32)34-19-8-7-18-30-16-5-4-6-17-30/h22-23,33H,1,4-20H2,2-3H3/t22?,23-,26+,27+,28+,29+/m0/s1
InChIKeyAHZUXBYRFXQJSD-YQXRXWLASA-N
MW471.68 g/mol
LogP5.06
Rot. Bonds6

About 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 53477220) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID53477220
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]23CCC4[C@](C)(C(=O)OCCCCN5CCCCC5)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C29H45NO4/c1-21-24(31)28-14-10-22-26(2,23(28)11-15-29(21,33)20-28)12-9-13-27(22,3)25(32)34-19-8-7-18-30-16-5-4-6-17-30/h22-23,33H,1,4-20H2,2-3H3/t22?,23-,26+,27+,28+,29+/m0/s1
InChIKeyAHZUXBYRFXQJSD-YQXRXWLASA-N
XLogP5.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

4-bromobutyl (1R,4S,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 71464796
methyl 13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 3795051
methyl (1R,4R,5R,9R,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 6713069
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590333
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
2-(4-methylpiperazin-1-yl)ethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 177393766
methyl (1S,4S,5R,9S,10S,13S)-14-(aminomethyl)-14-hydroxy-5,9,13-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 71486605
benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
CID 57394821
(1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10403489
methyl (1S,4R,5R,9S,10R,11S,13R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 21143850
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxo-N-(2-piperidin-1-ylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 177493405
triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium
CID 122180227

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 53477220) is 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C(=O)[C@@]23CCC4[C@](C)(C(=O)OCCCCN5CCCCC5)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3.
What is the InChIKey of 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is AHZUXBYRFXQJSD-YQXRXWLASA-N. The full InChI is InChI=1S/C29H45NO4/c1-21-24(31)28-14-10-22-26(2,23(28)11-15-29(21,33)20-28)12-9-13-27(22,3)25(32)34-19-8-7-18-30-16-5-4-6-17-30/h22-23,33H,1,4-20H2,2-3H3/t22?,23-,26+,27+,28+,29+/m0/s1.
What are the key properties of 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 471.68 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ylbutyl (1R,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 53477220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).