methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride

C22H38ClNO5 — CID 10388065

IUPACmethyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride
SMILESCOC(=O)CN[C@@]1(O)CC[C@]23CC1C[C@@H]2CC[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]13C.Cl
InChIInChI=1S/C22H37NO5.ClH/c1-19(13-24)16-5-4-14-10-15-11-21(14,20(16,2)7-6-17(19)25)8-9-22(15,27)23-12-18(26)28-3;/h14-17,23-25,27H,4-13H2,1-3H3;1H/t14-,15?,16-,17+,19-,20-,21-,22+;/m0./s1
InChIKeyCOKMALTVQMZFDH-UNNRPYEVSA-N
MW432.00 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride

methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride (PubChem CID 10388065) has the molecular formula C22H38ClNO5 and a molecular weight of 432.00 g/mol. Its IUPAC name is methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride
PubChem CID10388065
Molecular FormulaC22H38ClNO5
Molecular Weight432.00 g/mol
Exact Mass431.24
IUPAC Namemethyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride
SMILESCOC(=O)CN[C@@]1(O)CC[C@]23CC1C[C@@H]2CC[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]13C.Cl
InChIInChI=1S/C22H37NO5.ClH/c1-19(13-24)16-5-4-14-10-15-11-21(14,20(16,2)7-6-17(19)25)8-9-22(15,27)23-12-18(26)28-3;/h14-17,23-25,27H,4-13H2,1-3H3;1H/t14-,15?,16-,17+,19-,20-,21-,22+;/m0./s1
InChIKeyCOKMALTVQMZFDH-UNNRPYEVSA-N
XLogP2.24
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.00
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride with MolForge

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Related Compounds

[5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 14843889
[(1S,2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-13-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
CID 5458777
(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol
CID 98390375
(1R,2S,6S,10S,12R,13S)-6-(hydroxymethyl)-2,6,13-trimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-13-ol
CID 90662481
[(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 70872019
(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
CID 10882274
[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-methylpropanoate
CID 101114146
[(1R,2S,4S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyl-4-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] N,N-diphenylcarbamate
CID 101114149
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210
2-[(2'S,3S,4S,4aR,7R,8R,8aR)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 92506143
(1R,2S,4aS,5R,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol;hydrate
CID 139291847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride (CID 10388065) is methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride is COC(=O)CN[C@@]1(O)CC[C@]23CC1C[C@@H]2CC[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]13C.Cl.
What is the InChIKey of methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride?
The InChIKey is COKMALTVQMZFDH-UNNRPYEVSA-N. The full InChI is InChI=1S/C22H37NO5.ClH/c1-19(13-24)16-5-4-14-10-15-11-21(14,20(16,2)7-6-17(19)25)8-9-22(15,27)23-12-18(26)28-3;/h14-17,23-25,27H,4-13H2,1-3H3;1H/t14-,15?,16-,17+,19-,20-,21-,22+;/m0./s1.
What are the key properties of methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride?
methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride has a molecular weight of 432.00 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2S,5R,6R,7R,10S,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]amino]acetate;hydrochloride is sourced from PubChem (CID 10388065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).