(2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone

C43H65N5O7S — CID 24897176

IUPAC(2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone
SMILESCC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C/C=C/C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIInChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/b16-12+/t27-,28-,29-,31-,33-,34-,35-,38-/m0/s1
InChIKeyRDPZVJUUVDDQSB-PLCVJWJKSA-N
MW796.09 g/mol
LogP5.67
Rot. Bonds5

About (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone

(2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone (PubChem CID 24897176) has the molecular formula C43H65N5O7S and a molecular weight of 796.09 g/mol. Its IUPAC name is (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone.

Molecular Properties

Compound Name(2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone
PubChem CID24897176
Molecular FormulaC43H65N5O7S
Molecular Weight796.09 g/mol
Exact Mass795.46
IUPAC Name(2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone
SMILESCC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C/C=C/C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIInChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/b16-12+/t27-,28-,29-,31-,33-,34-,35-,38-/m0/s1
InChIKeyRDPZVJUUVDDQSB-PLCVJWJKSA-N
XLogP5.67
TPSA137.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.09
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone?
The IUPAC name of (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone (CID 24897176) is (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone.
What is the SMILES notation for (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone?
The canonical SMILES for (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone is CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C/C=C/C2=N[C@@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2.
What is the InChIKey of (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone?
The InChIKey is RDPZVJUUVDDQSB-PLCVJWJKSA-N. The full InChI is InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/b16-12+/t27-,28-,29-,31-,33-,34-,35-,38-/m0/s1.
What are the key properties of (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone?
(2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone has a molecular weight of 796.09 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone is sourced from PubChem (CID 24897176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).