(14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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

C34H42N6O4S — CID 165372529

IUPAC(14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C4=CCOCC4)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C34H42N6O4S/c1-33(2,3)28-15-13-24-31(37-28)40-21-22(20-34(40,4)5)12-14-27(26-9-6-8-25(35-26)23-16-18-44-19-17-23)36-29-10-7-11-30(38-29)45(42,43)39-32(24)41/h6-11,13,15-16,22,27H,12,14,17-21H2,1-5H3,(H,36,38)(H,39,41)/t22-,27+/m0/s1
InChIKeySSXAPUZJIPTENL-WXVAWEFUSA-N
MW630.82 g/mol
LogP5.64
Rot. Bonds2

About (14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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 165372529) has the molecular formula C34H42N6O4S and a molecular weight of 630.82 g/mol. Its IUPAC name is (14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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 CID165372529
Molecular FormulaC34H42N6O4S
Molecular Weight630.82 g/mol
Exact Mass630.30
IUPAC Name(14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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
SMILESCC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C4=CCOCC4)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
InChIInChI=1S/C34H42N6O4S/c1-33(2,3)28-15-13-24-31(37-28)40-21-22(20-34(40,4)5)12-14-27(26-9-6-8-25(35-26)23-16-18-44-19-17-23)36-29-10-7-11-30(38-29)45(42,43)39-32(24)41/h6-11,13,15-16,22,27H,12,14,17-21H2,1-5H3,(H,36,38)(H,39,41)/t22-,27+/m0/s1
InChIKeySSXAPUZJIPTENL-WXVAWEFUSA-N
XLogP5.64
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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 165372529) is (14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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 CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(C4=CCOCC4)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.
What is the InChIKey of (14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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 SSXAPUZJIPTENL-WXVAWEFUSA-N. The full InChI is InChI=1S/C34H42N6O4S/c1-33(2,3)28-15-13-24-31(37-28)40-21-22(20-34(40,4)5)12-14-27(26-9-6-8-25(35-26)23-16-18-44-19-17-23)36-29-10-7-11-30(38-29)45(42,43)39-32(24)41/h6-11,13,15-16,22,27H,12,14,17-21H2,1-5H3,(H,36,38)(H,39,41)/t22-,27+/m0/s1.
What are the key properties of (14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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 630.82 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-8-tert-butyl-17-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-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 165372529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).