(2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone

C45H67N5O7S — CID 44585957

IUPAC(2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-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(\C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIInChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28-,31-,33-,35-,36-,37-,38-/m0/s1
InChIKeyRDTKVQUPKFRZEV-SNTCAYBKSA-N
MW822.13 g/mol
LogP6.23
Rot. Bonds5

About (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone

(2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone (PubChem CID 44585957) has the molecular formula C45H67N5O7S and a molecular weight of 822.13 g/mol. Its IUPAC name is (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone.

Molecular Properties

Compound Name(2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone
PubChem CID44585957
Molecular FormulaC45H67N5O7S
Molecular Weight822.13 g/mol
Exact Mass821.48
IUPAC Name(2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-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(\C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
InChIInChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28-,31-,33-,35-,36-,37-,38-/m0/s1
InChIKeyRDTKVQUPKFRZEV-SNTCAYBKSA-N
XLogP6.23
TPSA137.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.13
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-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,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone?
The IUPAC name of (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone (CID 44585957) is (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone.
What is the SMILES notation for (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone?
The canonical SMILES for (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-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(\C)C2=N[C@@H](/C=C(\C)C(=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,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone?
The InChIKey is RDTKVQUPKFRZEV-SNTCAYBKSA-N. The full InChI is InChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28-,31-,33-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone?
(2E,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone has a molecular weight of 822.13 g/mol, XLogP of 6.23, 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,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2,25-triene-9,15,18,21,24-pentone is sourced from PubChem (CID 44585957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).