[(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate

C26H41NO5 — CID 121445017

IUPAC[(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
SMILESC=C1[C@H]2CCC3(C(C2)[C@]2(CC)CCC[C@@](C)(COC(=O)N4CCOCC4)C2C[C@H]3O)[C@H]1O
InChIInChI=1S/C26H41NO5/c1-4-25-8-5-7-24(3,16-32-23(30)27-10-12-31-13-11-27)19(25)15-21(28)26-9-6-18(14-20(25)26)17(2)22(26)29/h18-22,28-29H,2,4-16H2,1,3H3/t18-,19?,20?,21+,22-,24-,25+,26?/m0/s1
InChIKeyFPESJWLCKUCDQB-KWYBCUHMSA-N
MW447.62 g/mol
LogP3.76
Rot. Bonds3

About [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate

[(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate (PubChem CID 121445017) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
PubChem CID121445017
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name[(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
SMILESC=C1[C@H]2CCC3(C(C2)[C@]2(CC)CCC[C@@](C)(COC(=O)N4CCOCC4)C2C[C@H]3O)[C@H]1O
InChIInChI=1S/C26H41NO5/c1-4-25-8-5-7-24(3,16-32-23(30)27-10-12-31-13-11-27)19(25)15-21(28)26-9-6-18(14-20(25)26)17(2)22(26)29/h18-22,28-29H,2,4-16H2,1,3H3/t18-,19?,20?,21+,22-,24-,25+,26?/m0/s1
InChIKeyFPESJWLCKUCDQB-KWYBCUHMSA-N
XLogP3.76
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate with MolForge

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Related Compounds

[(5R,9S,12S)-5-ethyl-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121445019
[(1R,5R,9S,12S)-5-(hydroxymethyl)-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121448217
(1R,4S,5R,9R,10S,11S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidene-11-(morpholine-4-carbonyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 73345973
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
(1-aminocyclohexyl)methyl morpholine-4-carboxylate
CID 79338373
(7S,10R,11R)-11-methyl-5-methylidene-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-6-ol
CID 134845259
(1R,5R,11S,12R,14S,16R,17R)-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosane-6,12-diol
CID 132597429
(1S,2R,5R,9S,12S)-5,9-bis(hydroxymethyl)-5-methyl-13,14-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-2-ol
CID 160722013
(1R,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 15559849
2-(1-aminocyclobutyl)-1-morpholin-4-ylethanone
CID 79851869

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate?
The IUPAC name of [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate (CID 121445017) is [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate.
What is the SMILES notation for [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate?
The canonical SMILES for [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate is C=C1[C@H]2CCC3(C(C2)[C@]2(CC)CCC[C@@](C)(COC(=O)N4CCOCC4)C2C[C@H]3O)[C@H]1O.
What is the InChIKey of [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate?
The InChIKey is FPESJWLCKUCDQB-KWYBCUHMSA-N. The full InChI is InChI=1S/C26H41NO5/c1-4-25-8-5-7-24(3,16-32-23(30)27-10-12-31-13-11-27)19(25)15-21(28)26-9-6-18(14-20(25)26)17(2)22(26)29/h18-22,28-29H,2,4-16H2,1,3H3/t18-,19?,20?,21+,22-,24-,25+,26?/m0/s1.
What are the key properties of [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate?
[(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate has a molecular weight of 447.62 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R,9R,12S,14S)-9-ethyl-2,14-dihydroxy-5-methyl-13-methylidene-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 121445017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).