(14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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

C25H31N5O4S — CID 139400131

IUPAC(14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3N1C2
InChIInChI=1S/C25H31N5O4S/c1-25(2)15-17-7-6-13-26-21-9-5-10-22(28-21)35(32,33)29-24(31)18-11-12-19(20-8-3-4-14-34-20)27-23(18)30(25)16-17/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,26,28)(H,29,31)/t17-/m0/s1
InChIKeyTUQDVFPSCJVGGJ-KRWDZBQOSA-N
MW497.62 g/mol
LogP3.56
Rot. Bonds1

About (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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 (PubChem CID 139400131) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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.

Molecular Properties

Compound Name(14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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
PubChem CID139400131
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name(14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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
SMILESCC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3N1C2
InChIInChI=1S/C25H31N5O4S/c1-25(2)15-17-7-6-13-26-21-9-5-10-22(28-21)35(32,33)29-24(31)18-11-12-19(20-8-3-4-14-34-20)27-23(18)30(25)16-17/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,26,28)(H,29,31)/t17-/m0/s1
InChIKeyTUQDVFPSCJVGGJ-KRWDZBQOSA-N
XLogP3.56
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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?
The IUPAC name of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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 (CID 139400131) is (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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.
What is the SMILES notation for (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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?
The canonical SMILES for (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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 is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3N1C2.
What is the InChIKey of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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?
The InChIKey is TUQDVFPSCJVGGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-25(2)15-17-7-6-13-26-21-9-5-10-22(28-21)35(32,33)29-24(31)18-11-12-19(20-8-3-4-14-34-20)27-23(18)30(25)16-17/h5,8-12,17H,3-4,6-7,13-16H2,1-2H3,(H,26,28)(H,29,31)/t17-/m0/s1.
What are the key properties of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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 has a molecular weight of 497.62 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-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 is sourced from PubChem (CID 139400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).