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

C28H35FN4O4 — CID 90340565

IUPAC(1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6nc(N)[nH]c6c5)=CCC24)C(O)C3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H35FN4O4/c1-25-9-8-16-22(35)28(29)23(36)21(34)19(33(2)3)13-26(28)10-11-27(16,37-26)20(25)7-5-15(25)14-4-6-17-18(12-14)32-24(30)31-17/h4-6,8,12,19-23,34-36H,7,9-11,13H2,1-3H3,(H3,30,31,32)/t19-,20?,21+,22?,23-,25+,26+,27+,28?/m0/s1
InChIKeyZQMBAEGNOKSSMD-ULMQRDRCSA-N
MW510.61 g/mol
LogP2.31
Rot. Bonds2

About (1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (PubChem CID 90340565) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
PubChem CID90340565
Molecular FormulaC28H35FN4O4
Molecular Weight510.61 g/mol
Exact Mass510.26
IUPAC Name(1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6nc(N)[nH]c6c5)=CCC24)C(O)C3(F)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H35FN4O4/c1-25-9-8-16-22(35)28(29)23(36)21(34)19(33(2)3)13-26(28)10-11-27(16,37-26)20(25)7-5-15(25)14-4-6-17-18(12-14)32-24(30)31-17/h4-6,8,12,19-23,34-36H,7,9-11,13H2,1-3H3,(H3,30,31,32)/t19-,20?,21+,22?,23-,25+,26+,27+,28?/m0/s1
InChIKeyZQMBAEGNOKSSMD-ULMQRDRCSA-N
XLogP2.31
TPSA127.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol (CID 90340565) is (1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol is CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5ccc6nc(N)[nH]c6c5)=CCC24)C(O)C3(F)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol?
The InChIKey is ZQMBAEGNOKSSMD-ULMQRDRCSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-25-9-8-16-22(35)28(29)23(36)21(34)19(33(2)3)13-26(28)10-11-27(16,37-26)20(25)7-5-15(25)14-4-6-17-18(12-14)32-24(30)31-17/h4-6,8,12,19-23,34-36H,7,9-11,13H2,1-3H3,(H3,30,31,32)/t19-,20?,21+,22?,23-,25+,26+,27+,28?/m0/s1.
What are the key properties of (1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-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 2.31, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12S,13R,14S,16R)-5-(2-amino-3H-benzimidazol-5-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol is sourced from PubChem (CID 90340565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).