[7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate

C27H35NO5 — CID 146389973

IUPAC[7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc2c3c1OC1C(O)CCC(O)(C(NCC4CCC4)C2)C31CC
InChIInChI=1S/C27H35NO5/c1-3-5-6-10-22(30)32-20-12-11-18-15-21(28-16-17-8-7-9-17)27(31)14-13-19(29)25-26(27,4-2)23(18)24(20)33-25/h3,5-6,10-12,17,19,21,25,28-29,31H,4,7-9,13-16H2,1-2H3/b5-3+,10-6+
InChIKeyDHVWPYBMKFWYSQ-YBRHCDHNSA-N
MW453.58 g/mol
LogP3.33
Rot. Bonds7

About [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate

[7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 146389973) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID146389973
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name[7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc2c3c1OC1C(O)CCC(O)(C(NCC4CCC4)C2)C31CC
InChIInChI=1S/C27H35NO5/c1-3-5-6-10-22(30)32-20-12-11-18-15-21(28-16-17-8-7-9-17)27(31)14-13-19(29)25-26(27,4-2)23(18)24(20)33-25/h3,5-6,10-12,17,19,21,25,28-29,31H,4,7-9,13-16H2,1-2H3/b5-3+,10-6+
InChIKeyDHVWPYBMKFWYSQ-YBRHCDHNSA-N
XLogP3.33
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate (CID 146389973) is [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)Oc1ccc2c3c1OC1C(O)CCC(O)(C(NCC4CCC4)C2)C31CC.
What is the InChIKey of [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is DHVWPYBMKFWYSQ-YBRHCDHNSA-N. The full InChI is InChI=1S/C27H35NO5/c1-3-5-6-10-22(30)32-20-12-11-18-15-21(28-16-17-8-7-9-17)27(31)14-13-19(29)25-26(27,4-2)23(18)24(20)33-25/h3,5-6,10-12,17,19,21,25,28-29,31H,4,7-9,13-16H2,1-2H3/b5-3+,10-6+.
What are the key properties of [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate?
[7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 453.58 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 146389973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).