(14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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

C65H82N10O6S2 — CID 167595193

About (14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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 167595193) has the molecular formula C65H82N10O6S2 and a molecular weight of 1163.57 g/mol. Its IUPAC name is (14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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: 167595193
• Molecular Formula: C65H82N10O6S2
• Molecular Weight: 1163.57 g/mol
• Exact Mass: 1162.59
• IUPAC Name: (14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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
• SMILES: C=CCN1C(=O)c2ccc(C(C)(C)C)nc2N2C[C@@H](CCC(c3ccccc3)N(C)c3cccc(n3)S1(=O)=O)CC2(C)C.CN1c2cccc(n2)S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2N2C[C@@H](CCC1c1ccccc1)CC2(C)C
• InChI: InChI=1S/C34H43N5O3S.C31H39N5O3S/c1-8-21-39-32(40)26-18-20-28(33(2,3)4)35-31(26)38-23-24(22-34(38,5)6)17-19-27(25-13-10-9-11-14-25)37(7)29-15-12-16-30(36-29)43(39,41)42;1-30(2,3)25-18-16-23-28(32-25)36-20-21(19-31(36,4)5)15-17-24(22-11-8-7-9-12-22)35(6)26-13-10-14-27(33-26)40(38,39)34-29(23)37/h8-16,18,20,24,27H,1,17,19,21-23H2,2-7H3;7-14,16,18,21,24H,15,17,19-20H2,1-6H3,(H,34,37)/t24-,27?;21-,24?/m00/s1
• InChIKey: IYXANTBHIKJUFN-XDESKQIKSA-N
• XLogP: 11.84
• TPSA: 182.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.57
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	1
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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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 167595193) is (14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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 C=CCN1C(=O)c2ccc(C(C)(C)C)nc2N2C[C@@H](CCC(c3ccccc3)N(C)c3cccc(n3)S1(=O)=O)CC2(C)C.CN1c2cccc(n2)S(=O)(=O)NC(=O)c2ccc(C(C)(C)C)nc2N2C[C@@H](CCC1c1ccccc1)CC2(C)C.

What is the InChIKey of (14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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 IYXANTBHIKJUFN-XDESKQIKSA-N. The full InChI is InChI=1S/C34H43N5O3S.C31H39N5O3S/c1-8-21-39-32(40)26-18-20-28(33(2,3)4)35-31(26)38-23-24(22-34(38,5)6)17-19-27(25-13-10-9-11-14-25)37(7)29-15-12-16-30(36-29)43(39,41)42;1-30(2,3)25-18-16-23-28(32-25)36-20-21(19-31(36,4)5)15-17-24(22-11-8-7-9-12-22)35(6)26-13-10-14-27(33-26)40(38,39)34-29(23)37/h8-16,18,20,24,27H,1,17,19,21-23H2,2-7H3;7-14,16,18,21,24H,15,17,19-20H2,1-6H3,(H,34,37)/t24-,27?;21-,24?/m00/s1.

What are the key properties of (14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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 1163.57 g/mol, XLogP of 11.84, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-tert-butyl-12,12,18-trimethyl-2,2-dioxo-17-phenyl-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-12,12,18-trimethyl-2,2-dioxo-17-phenyl-3-prop-2-enyl-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 167595193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).