methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate

C40H50N4O5 — CID 123687261

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1cc(C)c(C)cc1-c1cccc-3c1
InChIInChI=1S/C40H50N4O5/c1-25-21-31-29-14-12-15-30(23-29)32-24-34-41-28(4)35(36(38(45)46-9)49-39(5,6)7)37(44(34)42-32)43-18-16-40(8,17-19-43)47-20-11-10-13-27(3)48-33(31)22-26(25)2/h10-12,14-15,21-24,27,36H,13,16-20H2,1-9H3/t27-,36-/m0/s1
InChIKeyOSRNSJDZQNISNH-WMELESEDSA-N
MW666.86 g/mol
LogP8.12
Rot. Bonds3

About methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate

methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate (PubChem CID 123687261) has the molecular formula C40H50N4O5 and a molecular weight of 666.86 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate
PubChem CID123687261
Molecular FormulaC40H50N4O5
Molecular Weight666.86 g/mol
Exact Mass666.38
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1cc(C)c(C)cc1-c1cccc-3c1
InChIInChI=1S/C40H50N4O5/c1-25-21-31-29-14-12-15-30(23-29)32-24-34-41-28(4)35(36(38(45)46-9)49-39(5,6)7)37(44(34)42-32)43-18-16-40(8,17-19-43)47-20-11-10-13-27(3)48-33(31)22-26(25)2/h10-12,14-15,21-24,27,36H,13,16-20H2,1-9H3/t27-,36-/m0/s1
InChIKeyOSRNSJDZQNISNH-WMELESEDSA-N
XLogP8.12
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate (CID 123687261) is methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1cc(C)c(C)cc1-c1cccc-3c1.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate?
The InChIKey is OSRNSJDZQNISNH-WMELESEDSA-N. The full InChI is InChI=1S/C40H50N4O5/c1-25-21-31-29-14-12-15-30(23-29)32-24-34-41-28(4)35(36(38(45)46-9)49-39(5,6)7)37(44(34)42-32)43-18-16-40(8,17-19-43)47-20-11-10-13-27(3)48-33(31)22-26(25)2/h10-12,14-15,21-24,27,36H,13,16-20H2,1-9H3/t27-,36-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate has a molecular weight of 666.86 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(22S)-4,17,18,22,28-pentamethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18,24-undecaen-3-yl]acetate is sourced from PubChem (CID 123687261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).