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

C34H28F3NO6 — CID 44590898

IUPAC[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(C)(C)O2
InChIInChI=1S/C34H28F3NO6/c1-33(2)32(43-26(39)13-12-18-8-7-11-21(14-18)34(35,36)37)31(41)28-25(44-33)17-24(42-4)27-29(28)38(3)23-16-20-10-6-5-9-19(20)15-22(23)30(27)40/h5-17,31-32,41H,1-4H3/b13-12+/t31-,32-/m1/s1
InChIKeyUYAFKDAZVPMESC-YBKGWWTBSA-N
MW603.59 g/mol
LogP6.70
Rot. Bonds4

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

[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 44590898) has the molecular formula C34H28F3NO6 and a molecular weight of 603.59 g/mol. Its IUPAC name is [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID44590898
Molecular FormulaC34H28F3NO6
Molecular Weight603.59 g/mol
Exact Mass603.19
IUPAC Name[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(C)(C)O2
InChIInChI=1S/C34H28F3NO6/c1-33(2)32(43-26(39)13-12-18-8-7-11-21(14-18)34(35,36)37)31(41)28-25(44-33)17-24(42-4)27-29(28)38(3)23-16-20-10-6-5-9-19(20)15-22(23)30(27)40/h5-17,31-32,41H,1-4H3/b13-12+/t31-,32-/m1/s1
InChIKeyUYAFKDAZVPMESC-YBKGWWTBSA-N
XLogP6.70
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate with MolForge

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Related Compounds

2-(1,2-Dihydroxy-1-methylethyl)-1,11-dihydro-5-hydroxy-11-methylfuro(2,3-c)acridin-6(2H)-one
CID 5317836
Gravacridonetriol
CID 21586648
Gravacridonediol methyl ether
CID 5317837
Neoacrimarine H
CID 10507216
[(5R,6R)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-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] acetate
CID 9935256
(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.05,10.015,23.016,20]pentacosa-1(25),3,5,7,9,11,14,23-octaene-2,18-dione
CID 10410483
(+/-)-cis-1-Acetoxy-2-benzoyloxy-6-methoxy-3,3,14-trimethyl-2,3,7,14-tetrahydro-1H-benzo[b]pyrano[3,2-h]acridin-7-one
CID 10769038
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] acetate
CID 10884808
(16R,20R)-25-methoxy-13,21,21-trimethyl-17,19,22-trioxa-13-azahexacyclo[12.11.0.03,12.04,9.015,23.016,20]pentacosa-1(25),3(12),4,6,8,10,14,23-octaene-2,18-dione
CID 11590069
[(5R,6R)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] acetate
CID 11612854
[(5R,6R)-11-methoxy-2,7,7-trimethyl-13-oxo-6-propanoyloxy-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] propanoate
CID 10346496
[(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-13-oxo-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] 3-methylbutanoate
CID 10603204

Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 44590898) is [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(C)(C)O2.
What is the InChIKey of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UYAFKDAZVPMESC-YBKGWWTBSA-N. The full InChI is InChI=1S/C34H28F3NO6/c1-33(2)32(43-26(39)13-12-18-8-7-11-21(14-18)34(35,36)37)31(41)28-25(44-33)17-24(42-4)27-29(28)38(3)23-16-20-10-6-5-9-19(20)15-22(23)30(27)40/h5-17,31-32,41H,1-4H3/b13-12+/t31-,32-/m1/s1.
What are the key properties of [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 603.59 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 44590898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).