(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

C20H33NO3 — CID 58859325

IUPAC(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC[C@H](C[C@@H]21)[C@H](CN)[C@H]3O
InChIInChI=1S/C20H33NO3/c1-18-6-3-7-19(2,17(23)24)14(18)5-9-20-8-4-12(10-15(18)20)13(11-21)16(20)22/h12-16,22H,3-11,21H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,16-,18-,19-,20+/m1/s1
InChIKeyWVTNYFQSVTVFEH-IQDQMAIWSA-N
MW335.49 g/mol
LogP3.03
Rot. Bonds2

About (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 58859325) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID58859325
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC[C@H](C[C@@H]21)[C@H](CN)[C@H]3O
InChIInChI=1S/C20H33NO3/c1-18-6-3-7-19(2,17(23)24)14(18)5-9-20-8-4-12(10-15(18)20)13(11-21)16(20)22/h12-16,22H,3-11,21H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,16-,18-,19-,20+/m1/s1
InChIKeyWVTNYFQSVTVFEH-IQDQMAIWSA-N
XLogP3.03
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(propylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 71190216
1-[(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-5,9-dimethyl-13-(methylsulfanylmethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethanone
CID 71190213
(1S,4S,5R,9S,10S,12S,13S,14R)-14-hydroxy-N,N,5,9-tetramethyl-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxamide
CID 71190192
(1S,4S,5R,9S,10S,12R,13S,14S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859324
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 71190252
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
methyl (1S,4S,5R,9S,10S,12S,13R,14R)-14-hydroxy-5,9-dimethyl-13-[(4-methylphenyl)sulfonyloxymethyl]tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354603
(1R,5R,9S,13S,15R)-13,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11727369
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 58859325) is (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13CC[C@H](C[C@@H]21)[C@H](CN)[C@H]3O.
What is the InChIKey of (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is WVTNYFQSVTVFEH-IQDQMAIWSA-N. The full InChI is InChI=1S/C20H33NO3/c1-18-6-3-7-19(2,17(23)24)14(18)5-9-20-8-4-12(10-15(18)20)13(11-21)16(20)22/h12-16,22H,3-11,21H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,16-,18-,19-,20+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 335.49 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,12R,13R,14R)-13-(aminomethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 58859325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).