(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol

C29H35FN2O4 — CID 90340695

IUPAC(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
SMILESCc1nc2ccc(C3=CCC4[C@]3(C)CC=C3CC5(F)[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]56CC[C@@]34O6)cc2o1
InChIInChI=1S/C29H35FN2O4/c1-16-31-20-7-5-17(13-22(20)35-16)19-6-8-23-26(19,2)10-9-18-14-29(30)25(34)24(33)21(32(3)4)15-27(29)11-12-28(18,23)36-27/h5-7,9,13,21,23-25,33-34H,8,10-12,14-15H2,1-4H3/t21-,23?,24+,25-,26+,27+,28+,29?/m0/s1
InChIKeyWNOQWLXRQLNDQS-XCXXCEKCSA-N
MW494.61 g/mol
LogP4.33
Rot. Bonds2

About (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol (PubChem CID 90340695) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
PubChem CID90340695
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
SMILESCc1nc2ccc(C3=CCC4[C@]3(C)CC=C3CC5(F)[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]56CC[C@@]34O6)cc2o1
InChIInChI=1S/C29H35FN2O4/c1-16-31-20-7-5-17(13-22(20)35-16)19-6-8-23-26(19,2)10-9-18-14-29(30)25(34)24(33)21(32(3)4)15-27(29)11-12-28(18,23)36-27/h5-7,9,13,21,23-25,33-34H,8,10-12,14-15H2,1-4H3/t21-,23?,24+,25-,26+,27+,28+,29?/m0/s1
InChIKeyWNOQWLXRQLNDQS-XCXXCEKCSA-N
XLogP4.33
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-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)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
The IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol (CID 90340695) is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol.
What is the SMILES notation for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
The canonical SMILES for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol is Cc1nc2ccc(C3=CCC4[C@]3(C)CC=C3CC5(F)[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]56CC[C@@]34O6)cc2o1.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
The InChIKey is WNOQWLXRQLNDQS-XCXXCEKCSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-16-31-20-7-5-17(13-22(20)35-16)19-6-8-23-26(19,2)10-9-18-14-29(30)25(34)24(33)21(32(3)4)15-27(29)11-12-28(18,23)36-27/h5-7,9,13,21,23-25,33-34H,8,10-12,14-15H2,1-4H3/t21-,23?,24+,25-,26+,27+,28+,29?/m0/s1.
What are the key properties of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol has a molecular weight of 494.61 g/mol, XLogP of 4.33, 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)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol is sourced from PubChem (CID 90340695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).