(1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C29H31F3N2O4 — CID 90340338

IUPAC(1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=C(C(F)(F)F)C[C@]2(C)C(c5ccc6ncoc6c5)=CCC24)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H31F3N2O4/c1-26-12-19(29(30,31)32)17-11-18-24(35)25(36)21(34(2)3)13-27(18)8-9-28(17,38-27)23(26)7-5-16(26)15-4-6-20-22(10-15)37-14-33-20/h4-6,10-11,14,21,23-25,35-36H,7-9,12-13H2,1-3H3/t21-,23?,24+,25+,26+,27+,28+/m0/s1
InChIKeyBIRHNAXMXPNZNH-IGLNNZOYSA-N
MW528.57 g/mol
LogP4.78
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

(1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 90340338) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID90340338
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Name(1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=C(C(F)(F)F)C[C@]2(C)C(c5ccc6ncoc6c5)=CCC24)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H31F3N2O4/c1-26-12-19(29(30,31)32)17-11-18-24(35)25(36)21(34(2)3)13-27(18)8-9-28(17,38-27)23(26)7-5-16(26)15-4-6-20-22(10-15)37-14-33-20/h4-6,10-11,14,21,23-25,35-36H,7-9,12-13H2,1-3H3/t21-,23?,24+,25+,26+,27+,28+/m0/s1
InChIKeyBIRHNAXMXPNZNH-IGLNNZOYSA-N
XLogP4.78
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 90340338) is (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=C(C(F)(F)F)C[C@]2(C)C(c5ccc6ncoc6c5)=CCC24)C=C3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is BIRHNAXMXPNZNH-IGLNNZOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-26-12-19(29(30,31)32)17-11-18-24(35)25(36)21(34(2)3)13-27(18)8-9-28(17,38-27)23(26)7-5-16(26)15-4-6-20-22(10-15)37-14-33-20/h4-6,10-11,14,21,23-25,35-36H,7-9,12-13H2,1-3H3/t21-,23?,24+,25+,26+,27+,28+/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
(1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 528.57 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-5-(1,3-benzoxazol-6-yl)-14-(dimethylamino)-6-methyl-8-(trifluoromethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 90340338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).