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

C22H35NO4 — CID 71486605

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C(=O)C4(O)CN
InChIInChI=1S/C22H35NO4/c1-18-10-6-15-19(2)8-5-9-20(3,17(25)27-4)14(19)7-11-21(15,12-18)16(24)22(18,26)13-23/h14-15,26H,5-13,23H2,1-4H3/t14-,15-,18-,19+,20+,21-,22?/m0/s1
InChIKeyWSLHPYWMELUWBZ-GGTXKMOPSA-N
MW377.53 g/mol
LogP2.83
Rot. Bonds2

About 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

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 (PubChem CID 71486605) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71486605
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C(=O)C4(O)CN
InChIInChI=1S/C22H35NO4/c1-18-10-6-15-19(2)8-5-9-20(3,17(25)27-4)14(19)7-11-21(15,12-18)16(24)22(18,26)13-23/h14-15,26H,5-13,23H2,1-4H3/t14-,15-,18-,19+,20+,21-,22?/m0/s1
InChIKeyWSLHPYWMELUWBZ-GGTXKMOPSA-N
XLogP2.83
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407
methyl (1S,4aR,8R,8aR)-8-(hydroxymethyl)-1,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10882216
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 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl (1R,4aS,4bR,8aR,10aS)-8a-(cyanomethyl)-1,4a-dimethyl-7-oxo-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 102192964
methyl (1R,4aR,4bR,8aR,10aR)-8a-cyano-1,4a-dimethyl-7-oxo-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 11943872
methyl (1R,14R,15R,19S,20R)-1,15,19-trimethyl-5,8-dioxopentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),6,10-tetraene-19-carboxylate
CID 57327452
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C(=O)C4(O)CN.
What is the InChIKey of 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?
The InChIKey is WSLHPYWMELUWBZ-GGTXKMOPSA-N. The full InChI is InChI=1S/C22H35NO4/c1-18-10-6-15-19(2)8-5-9-20(3,17(25)27-4)14(19)7-11-21(15,12-18)16(24)22(18,26)13-23/h14-15,26H,5-13,23H2,1-4H3/t14-,15-,18-,19+,20+,21-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 377.53 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71486605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).