[(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

C26H37NO5 — CID 121445019

IUPAC[(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
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@]1(COC(=O)N2CCOCC2)CCC[C@@](C)(CC)C1CC3=O
InChIInChI=1S/C26H37NO5/c1-4-24(3)7-5-8-25(16-32-23(30)27-10-12-31-13-11-27)19(24)15-21(28)26-9-6-18(14-20(25)26)17(2)22(26)29/h18-20H,2,4-16H2,1,3H3/t18-,19?,20?,24+,25-,26?/m0/s1
InChIKeyMCQNOAHCMBVNCE-AGTMNOGRSA-N
MW443.58 g/mol
LogP4.17
Rot. Bonds3

About [(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

[(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 (PubChem CID 121445019) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121445019
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name[(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
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@]1(COC(=O)N2CCOCC2)CCC[C@@](C)(CC)C1CC3=O
InChIInChI=1S/C26H37NO5/c1-4-24(3)7-5-8-25(16-32-23(30)27-10-12-31-13-11-27)19(24)15-21(28)26-9-6-18(14-20(25)26)17(2)22(26)29/h18-20H,2,4-16H2,1,3H3/t18-,19?,20?,24+,25-,26?/m0/s1
InChIKeyMCQNOAHCMBVNCE-AGTMNOGRSA-N
XLogP4.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)C23CC[C@H]1CC2[C@]1(COC(=O)N2CCOCC2)CCC[C@@](C)(CC)C1CC3=O.
What is the InChIKey of [(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?
The InChIKey is MCQNOAHCMBVNCE-AGTMNOGRSA-N. The full InChI is InChI=1S/C26H37NO5/c1-4-24(3)7-5-8-25(16-32-23(30)27-10-12-31-13-11-27)19(24)15-21(28)26-9-6-18(14-20(25)26)17(2)22(26)29/h18-20H,2,4-16H2,1,3H3/t18-,19?,20?,24+,25-,26?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 443.58 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121445019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).