(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene

C66H82N10O6S2 — CID 167571650

About (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene

(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene (PubChem CID 167571650) has the molecular formula C66H82N10O6S2 and a molecular weight of 1175.58 g/mol. Its IUPAC name is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene.

Molecular Properties

• Compound Name: (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene
• PubChem CID: 167571650
• Molecular Formula: C66H82N10O6S2
• Molecular Weight: 1175.58 g/mol
• Exact Mass: 1174.59
• IUPAC Name: (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene
• SMILES: C=CC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.C=Cc1ccccc1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(C=Cc3ccccc3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C
• InChI: InChI=1S/C32H39N5O3S.C26H35N5O3S.C8H8/c1-31(2,3)26-19-18-25-29(34-26)37-21-23(20-32(37,4)5)15-17-24(16-14-22-10-7-6-8-11-22)33-27-12-9-13-28(35-27)41(39,40)36-30(25)38;1-7-18-12-11-17-15-26(5,6)31(16-17)23-19(13-14-20(28-23)25(2,3)4)24(32)30-35(33,34)22-10-8-9-21(27-18)29-22;1-2-8-6-4-3-5-7-8/h6-14,16,18-19,23-24H,15,17,20-21H2,1-5H3,(H,33,35)(H,36,38);7-10,13-14,17-18H,1,11-12,15-16H2,2-6H3,(H,27,29)(H,30,32);2-7H,1H2/t23-,24?;17-,18?;/m00./s1
• InChIKey: FZGBGIODTYELPX-KVGDCQGYSA-N
• XLogP: 12.37
• TPSA: 208.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.58
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene?

The IUPAC name of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene (CID 167571650) is (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene.

What is the SMILES notation for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene?

The canonical SMILES for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene is C=CC1CC[C@@H]2CN(c3nc(C(C)(C)C)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.C=Cc1ccccc1.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CCC(C=Cc3ccccc3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.

What is the InChIKey of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene?

The InChIKey is FZGBGIODTYELPX-KVGDCQGYSA-N. The full InChI is InChI=1S/C32H39N5O3S.C26H35N5O3S.C8H8/c1-31(2,3)26-19-18-25-29(34-26)37-21-23(20-32(37,4)5)15-17-24(16-14-22-10-7-6-8-11-22)33-27-12-9-13-28(35-27)41(39,40)36-30(25)38;1-7-18-12-11-17-15-26(5,6)31(16-17)23-19(13-14-20(28-23)25(2,3)4)24(32)30-35(33,34)22-10-8-9-21(27-18)29-22;1-2-8-6-4-3-5-7-8/h6-14,16,18-19,23-24H,15,17,20-21H2,1-5H3,(H,33,35)(H,36,38);7-10,13-14,17-18H,1,11-12,15-16H2,2-6H3,(H,27,29)(H,30,32);2-7H,1H2/t23-,24?;17-,18?;/m00./s1.

What are the key properties of (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene?

(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene has a molecular weight of 1175.58 g/mol, XLogP of 12.37, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-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-tert-butyl-17-ethenyl-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;styrene is sourced from PubChem (CID 167571650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).