(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

C29H36F2N2O4 — CID 90340366

IUPAC(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCc1nc2cc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7(F)CC5(F)CC[C@]34C)O6)ccc2o1
InChIInChI=1S/C29H36F2N2O4/c1-16-32-19-13-17(5-7-21(19)36-16)18-6-8-22-25(18,2)9-10-26(30)15-28(31)24(35)23(34)20(33(3)4)14-27(28)11-12-29(22,26)37-27/h5-7,13,20,22-24,34-35H,8-12,14-15H2,1-4H3/t20-,22?,23+,24-,25+,26?,27+,28?,29-/m0/s1
InChIKeyXUUKBZYGOPAJSE-QUWVQTRBSA-N
MW514.61 g/mol
LogP4.50
Rot. Bonds2

About (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 90340366) has the molecular formula C29H36F2N2O4 and a molecular weight of 514.61 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
PubChem CID90340366
Molecular FormulaC29H36F2N2O4
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCc1nc2cc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7(F)CC5(F)CC[C@]34C)O6)ccc2o1
InChIInChI=1S/C29H36F2N2O4/c1-16-32-19-13-17(5-7-21(19)36-16)18-6-8-22-25(18,2)9-10-26(30)15-28(31)24(35)23(34)20(33(3)4)14-27(28)11-12-29(22,26)37-27/h5-7,13,20,22-24,34-35H,8-12,14-15H2,1-4H3/t20-,22?,23+,24-,25+,26?,27+,28?,29-/m0/s1
InChIKeyXUUKBZYGOPAJSE-QUWVQTRBSA-N
XLogP4.50
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 90340366) is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.
What is the SMILES notation for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The canonical SMILES for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is Cc1nc2cc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7(F)CC5(F)CC[C@]34C)O6)ccc2o1.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The InChIKey is XUUKBZYGOPAJSE-QUWVQTRBSA-N. The full InChI is InChI=1S/C29H36F2N2O4/c1-16-32-19-13-17(5-7-21(19)36-16)18-6-8-22-25(18,2)9-10-26(30)15-28(31)24(35)23(34)20(33(3)4)14-27(28)11-12-29(22,26)37-27/h5-7,13,20,22-24,34-35H,8-12,14-15H2,1-4H3/t20-,22?,23+,24-,25+,26?,27+,28?,29-/m0/s1.
What are the key properties of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 514.61 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 90340366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).