[11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate

C34H35NO7 — CID 22064532

IUPAC[11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OC1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)C1OC(=O)/C=C/CC
InChIInChI=1S/C34H35NO7/c1-7-9-15-26(36)40-32-29-25(42-34(3,4)33(32)41-27(37)16-10-8-2)19-24(39-6)28-30(29)35(5)23-18-21-14-12-11-13-20(21)17-22(23)31(28)38/h9-19,32-33H,7-8H2,1-6H3/b15-9+,16-10+
InChIKeyXIKSTUKILQPZBB-KAVGSWPWSA-N
MW569.65 g/mol
LogP6.45
Rot. Bonds7

About [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate

[11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate (PubChem CID 22064532) has the molecular formula C34H35NO7 and a molecular weight of 569.65 g/mol. Its IUPAC name is [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate
PubChem CID22064532
Molecular FormulaC34H35NO7
Molecular Weight569.65 g/mol
Exact Mass569.24
IUPAC Name[11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OC1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)C1OC(=O)/C=C/CC
InChIInChI=1S/C34H35NO7/c1-7-9-15-26(36)40-32-29-25(42-34(3,4)33(32)41-27(37)16-10-8-2)19-24(39-6)28-30(29)35(5)23-18-21-14-12-11-13-20(21)17-22(23)31(28)38/h9-19,32-33H,7-8H2,1-6H3/b15-9+,16-10+
InChIKeyXIKSTUKILQPZBB-KAVGSWPWSA-N
XLogP6.45
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate?
The IUPAC name of [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate (CID 22064532) is [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate.
What is the SMILES notation for [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate?
The canonical SMILES for [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate is CC/C=C/C(=O)OC1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)C1OC(=O)/C=C/CC.
What is the InChIKey of [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate?
The InChIKey is XIKSTUKILQPZBB-KAVGSWPWSA-N. The full InChI is InChI=1S/C34H35NO7/c1-7-9-15-26(36)40-32-29-25(42-34(3,4)33(32)41-27(37)16-10-8-2)19-24(39-6)28-30(29)35(5)23-18-21-14-12-11-13-20(21)17-22(23)31(28)38/h9-19,32-33H,7-8H2,1-6H3/b15-9+,16-10+.
What are the key properties of [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate?
[11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate has a molecular weight of 569.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [11-methoxy-2,7,7-trimethyl-13-oxo-6-[(E)-pent-2-enoyl]oxy-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] (E)-pent-2-enoate is sourced from PubChem (CID 22064532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).