(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

C31H38N6O3S — CID 164519201

IUPAC(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
SMILESCC(C)(C)/C=C/c1ccc2c(n1)N1C[C@@H](CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C31H38N6O3S/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/h6-11,13-14,16-18,21,25H,12,15,19-20H2,1-5H3,(H,34,35)(H,36,38)/b17-16+/t21-,25+/m0/s1
InChIKeyKDIZZOTVEWUIAT-SXXVOAAESA-N
MW574.75 g/mol
LogP5.60
Rot. Bonds2

About (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

(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 (PubChem CID 164519201) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164519201
Molecular FormulaC31H38N6O3S
Molecular Weight574.75 g/mol
Exact Mass574.27
IUPAC Name(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
SMILESCC(C)(C)/C=C/c1ccc2c(n1)N1C[C@@H](CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C31H38N6O3S/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/h6-11,13-14,16-18,21,25H,12,15,19-20H2,1-5H3,(H,34,35)(H,36,38)/b17-16+/t21-,25+/m0/s1
InChIKeyKDIZZOTVEWUIAT-SXXVOAAESA-N
XLogP5.60
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 164519201) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)/C=C/c1ccc2c(n1)N1C[C@@H](CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of (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?
The InChIKey is KDIZZOTVEWUIAT-SXXVOAAESA-N. The full InChI is InChI=1S/C31H38N6O3S/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/h6-11,13-14,16-18,21,25H,12,15,19-20H2,1-5H3,(H,34,35)(H,36,38)/b17-16+/t21-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.75 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164519201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).