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

C28H37F2N3O4 — CID 90340306

IUPAC(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide
SMILESCc1ncccc1NC(=O)C1=CCC2[C@@]34CC[C@]5(C[C@H](N(C)C)[C@@H](O)[C@H](O)C5(F)CC3(F)CC[C@]12C)O4
InChIInChI=1S/C28H37F2N3O4/c1-16-18(6-5-13-31-16)32-23(36)17-7-8-20-24(17,2)9-10-25(29)15-27(30)22(35)21(34)19(33(3)4)14-26(27)11-12-28(20,25)37-26/h5-7,13,19-22,34-35H,8-12,14-15H2,1-4H3,(H,32,36)/t19-,20?,21+,22-,24+,25?,26+,27?,28-/m0/s1
InChIKeyCNQCNRNYWKGDCP-GMFVXFBSSA-N
MW517.62 g/mol
LogP3.24
Rot. Bonds3

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

(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide (PubChem CID 90340306) has the molecular formula C28H37F2N3O4 and a molecular weight of 517.62 g/mol. Its IUPAC name is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide.

Molecular Properties

Compound Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide
PubChem CID90340306
Molecular FormulaC28H37F2N3O4
Molecular Weight517.62 g/mol
Exact Mass517.28
IUPAC Name(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide
SMILESCc1ncccc1NC(=O)C1=CCC2[C@@]34CC[C@]5(C[C@H](N(C)C)[C@@H](O)[C@H](O)C5(F)CC3(F)CC[C@]12C)O4
InChIInChI=1S/C28H37F2N3O4/c1-16-18(6-5-13-31-16)32-23(36)17-7-8-20-24(17,2)9-10-25(29)15-27(30)22(35)21(34)19(33(3)4)14-26(27)11-12-28(20,25)37-26/h5-7,13,19-22,34-35H,8-12,14-15H2,1-4H3,(H,32,36)/t19-,20?,21+,22-,24+,25?,26+,27?,28-/m0/s1
InChIKeyCNQCNRNYWKGDCP-GMFVXFBSSA-N
XLogP3.24
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide 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-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
The IUPAC name of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide (CID 90340306) is (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide.
What is the SMILES notation for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
The canonical SMILES for (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide is Cc1ncccc1NC(=O)C1=CCC2[C@@]34CC[C@]5(C[C@H](N(C)C)[C@@H](O)[C@H](O)C5(F)CC3(F)CC[C@]12C)O4.
What is the InChIKey of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
The InChIKey is CNQCNRNYWKGDCP-GMFVXFBSSA-N. The full InChI is InChI=1S/C28H37F2N3O4/c1-16-18(6-5-13-31-16)32-23(36)17-7-8-20-24(17,2)9-10-25(29)15-27(30)22(35)21(34)19(33(3)4)14-26(27)11-12-28(20,25)37-26/h5-7,13,19-22,34-35H,8-12,14-15H2,1-4H3,(H,32,36)/t19-,20?,21+,22-,24+,25?,26+,27?,28-/m0/s1.
What are the key properties of (1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide?
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 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-12,13-dihydroxy-6-methyl-N-(2-methyl-3-pyridinyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-5-carboxamide is sourced from PubChem (CID 90340306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).