(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C68H88BBrN12O8S2 — CID 167677997

IUPAC(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)/C=C/B1OC(C)(C)C(C)(C)O1.CC(C)(C)/C=C/c1ccc2c(n1)N1C[C@@H](CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
InChIInChI=1S/C31H38N6O3S.C25H27BrN6O3S.C12H23BO2/c1-30(2,3)17-16-22-13-14-23-28(33-22)37-20-21(19-31(37,4)5)12-15-25(24-9-6-7-18-32-24)34-26-10-8-11-27(35-26)41(39,40)36-29(23)38;1-25(2)14-16-9-11-19(18-6-3-4-13-27-18)28-21-7-5-8-22(30-21)36(34,35)31-24(33)17-10-12-20(26)29-23(17)32(25)15-16;1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h6-11,13-14,16-18,21,25H,12,15,19-20H2,1-5H3,(H,34,35)(H,36,38);3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,28,30)(H,31,33);8-9H,1-7H3/b17-16+;;9-8+/t21-,25+;16-,19+;/m00./s1
InChIKeyVCGTYJBDCBOBJF-FOLAXSMISA-N
MW1356.38 g/mol
LogP13.13
Rot. Bonds4

About (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167677997) has the molecular formula C68H88BBrN12O8S2 and a molecular weight of 1356.38 g/mol. Its IUPAC name is (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167677997
Molecular FormulaC68H88BBrN12O8S2
Molecular Weight1356.38 g/mol
Exact Mass1354.56
IUPAC Name(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)/C=C/B1OC(C)(C)C(C)(C)O1.CC(C)(C)/C=C/c1ccc2c(n1)N1C[C@@H](CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
InChIInChI=1S/C31H38N6O3S.C25H27BrN6O3S.C12H23BO2/c1-30(2,3)17-16-22-13-14-23-28(33-22)37-20-21(19-31(37,4)5)12-15-25(24-9-6-7-18-32-24)34-26-10-8-11-27(35-26)41(39,40)36-29(23)38;1-25(2)14-16-9-11-19(18-6-3-4-13-27-18)28-21-7-5-8-22(30-21)36(34,35)31-24(33)17-10-12-20(26)29-23(17)32(25)15-16;1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h6-11,13-14,16-18,21,25H,12,15,19-20H2,1-5H3,(H,34,35)(H,36,38);3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,28,30)(H,31,33);8-9H,1-7H3/b17-16+;;9-8+/t21-,25+;16-,19+;/m00./s1
InChIKeyVCGTYJBDCBOBJF-FOLAXSMISA-N
XLogP13.13
TPSA252.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.38
LogP ≤ 513.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167677997) is (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)/C=C/B1OC(C)(C)C(C)(C)O1.CC(C)(C)/C=C/c1ccc2c(n1)N1C[C@@H](CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.
What is the InChIKey of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VCGTYJBDCBOBJF-FOLAXSMISA-N. The full InChI is InChI=1S/C31H38N6O3S.C25H27BrN6O3S.C12H23BO2/c1-30(2,3)17-16-22-13-14-23-28(33-22)37-20-21(19-31(37,4)5)12-15-25(24-9-6-7-18-32-24)34-26-10-8-11-27(35-26)41(39,40)36-29(23)38;1-25(2)14-16-9-11-19(18-6-3-4-13-27-18)28-21-7-5-8-22(30-21)36(34,35)31-24(33)17-10-12-20(26)29-23(17)32(25)15-16;1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h6-11,13-14,16-18,21,25H,12,15,19-20H2,1-5H3,(H,34,35)(H,36,38);3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,28,30)(H,31,33);8-9H,1-7H3/b17-16+;;9-8+/t21-,25+;16-,19+;/m00./s1.
What are the key properties of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1356.38 g/mol, XLogP of 13.13, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-8-[(E)-3,3-dimethylbut-1-enyl]-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2-[(E)-3,3-dimethylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167677997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).