(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

C27H35N5OS — CID 163774273

IUPAC(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
SMILESC=CC1CC2C[C@@]23CN(c2nc(C(C)(C)C)ccc2C(=O)NSc2cccc(n2)N1)C(C)(C)C3
InChIInChI=1S/C27H35N5OS/c1-7-18-13-17-14-27(17)15-26(5,6)32(16-27)23-19(11-12-20(29-23)25(2,3)4)24(33)31-34-22-10-8-9-21(28-18)30-22/h7-12,17-18H,1,13-16H2,2-6H3,(H,28,30)(H,31,33)/t17?,18?,27-/m1/s1
InChIKeyMJBHYEKZFHEERR-DIAWHCHDSA-N
MW477.68 g/mol
LogP5.58
Rot. Bonds1

About (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (PubChem CID 163774273) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.

Molecular Properties

Compound Name(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
PubChem CID163774273
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
SMILESC=CC1CC2C[C@@]23CN(c2nc(C(C)(C)C)ccc2C(=O)NSc2cccc(n2)N1)C(C)(C)C3
InChIInChI=1S/C27H35N5OS/c1-7-18-13-17-14-27(17)15-26(5,6)32(16-27)23-19(11-12-20(29-23)25(2,3)4)24(33)31-34-22-10-8-9-21(28-18)30-22/h7-12,17-18H,1,13-16H2,2-6H3,(H,28,30)(H,31,33)/t17?,18?,27-/m1/s1
InChIKeyMJBHYEKZFHEERR-DIAWHCHDSA-N
XLogP5.58
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one with MolForge

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Related Compounds

8-tert-butyl-17-ethenyl-12,12-dimethyl-2-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;ethane
CID 156639179
8-tert-butyl-12,12,17-trimethyl-2-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 156639515
methyl 8-tert-butyl-12,12,15-trimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaene-17-carboxylate
CID 156639650
(3R)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-3-(6-piperidin-4-yl-2-pyridinyl)-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 156639215
(3S)-3-(6-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 156638869
3-(5-bromo-2-pyridinyl)-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 163550716
6-(8-tert-butyl-12,12,15-trimethyl-4-oxo-2-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-17-yl)pyridine-2-carbonitrile
CID 156639170
8-tert-butyl-17-(5-chloro-2-pyridinyl)-12,12,15-trimethyl-2-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 156639554
3-[4-(aminomethyl)-2-pyridinyl]-13-tert-butyl-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 156639323
17-[(5-bromo-2-pyridinyl)methyl]-8-tert-butyl-12,12,15-trimethyl-2-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 156638957
(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
4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 156639642

Frequently Asked Questions

What is the IUPAC name of (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The IUPAC name of (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (CID 163774273) is (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.
What is the SMILES notation for (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The canonical SMILES for (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is C=CC1CC2C[C@@]23CN(c2nc(C(C)(C)C)ccc2C(=O)NSc2cccc(n2)N1)C(C)(C)C3.
What is the InChIKey of (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The InChIKey is MJBHYEKZFHEERR-DIAWHCHDSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-7-18-13-17-14-27(17)15-26(5,6)32(16-27)23-19(11-12-20(29-23)25(2,3)4)24(33)31-34-22-10-8-9-21(28-18)30-22/h7-12,17-18H,1,13-16H2,2-6H3,(H,28,30)(H,31,33)/t17?,18?,27-/m1/s1.
What are the key properties of (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one has a molecular weight of 477.68 g/mol, XLogP of 5.58, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is sourced from PubChem (CID 163774273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).