(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol

C29H35FN2O5 — CID 90340578

IUPAC(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
SMILESCc1nc2cc(C3=CCC4[C@]3(C)CC=C3C(O)C5(F)[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]56CC[C@@]34O6)ccc2o1
InChIInChI=1S/C29H35FN2O5/c1-15-31-19-13-16(5-7-21(19)36-15)17-6-8-22-26(17,2)10-9-18-24(34)29(30)25(35)23(33)20(32(3)4)14-27(29)11-12-28(18,22)37-27/h5-7,9,13,20,22-25,33-35H,8,10-12,14H2,1-4H3/t20-,22?,23+,24?,25-,26+,27+,28+,29?/m0/s1
InChIKeyXKCUBOIHNAZIFO-PTCNQUESSA-N
MW510.61 g/mol
LogP3.30
Rot. Bonds2

About (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (PubChem CID 90340578) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol.

Molecular Properties

Compound Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
PubChem CID90340578
Molecular FormulaC29H35FN2O5
Molecular Weight510.61 g/mol
Exact Mass510.25
IUPAC Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
SMILESCc1nc2cc(C3=CCC4[C@]3(C)CC=C3C(O)C5(F)[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]56CC[C@@]34O6)ccc2o1
InChIInChI=1S/C29H35FN2O5/c1-15-31-19-13-16(5-7-21(19)36-15)17-6-8-22-26(17,2)10-9-18-24(34)29(30)25(35)23(33)20(32(3)4)14-27(29)11-12-28(18,22)37-27/h5-7,9,13,20,22-25,33-35H,8,10-12,14H2,1-4H3/t20-,22?,23+,24?,25-,26+,27+,28+,29?/m0/s1
InChIKeyXKCUBOIHNAZIFO-PTCNQUESSA-N
XLogP3.30
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol 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-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?
The IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (CID 90340578) is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol.
What is the SMILES notation for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?
The canonical SMILES for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol is Cc1nc2cc(C3=CCC4[C@]3(C)CC=C3C(O)C5(F)[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]56CC[C@@]34O6)ccc2o1.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?
The InChIKey is XKCUBOIHNAZIFO-PTCNQUESSA-N. The full InChI is InChI=1S/C29H35FN2O5/c1-15-31-19-13-16(5-7-21(19)36-15)17-6-8-22-26(17,2)10-9-18-24(34)29(30)25(35)23(33)20(32(3)4)14-27(29)11-12-28(18,22)37-27/h5-7,9,13,20,22-25,33-35H,8,10-12,14H2,1-4H3/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)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-11-fluoro-6-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol has a molecular weight of 510.61 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 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-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol is sourced from PubChem (CID 90340578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).