N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide

C46H59NO5S4 — CID 132521307

About N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide

N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide (PubChem CID 132521307) has the molecular formula C46H59NO5S4 and a molecular weight of 834.25 g/mol. Its IUPAC name is N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide
• PubChem CID: 132521307
• Molecular Formula: C46H59NO5S4
• Molecular Weight: 834.25 g/mol
• Exact Mass: 833.33
• IUPAC Name: N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide
• SMILES: CCN(CC)C(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2
• InChI: InChI=1S/C46H59NO5S4/c1-15-47(16-2)38(48)25-52-42-36-23-29(46(12,13)14)24-37(42)56-35-22-28(45(9,10)11)20-33(41(35)51)54-31-18-26(43(3,4)5)17-30(39(31)49)53-32-19-27(44(6,7)8)21-34(55-36)40(32)50/h17-24,49-51H,15-16,25H2,1-14H3
• InChIKey: PHKXUMYWEZSKRE-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.25
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide?

The IUPAC name of N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide (CID 132521307) is N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide.

What is the SMILES notation for N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide?

The canonical SMILES for N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide is CCN(CC)C(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O)S2.

What is the InChIKey of N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide?

The InChIKey is PHKXUMYWEZSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59NO5S4/c1-15-47(16-2)38(48)25-52-42-36-23-29(46(12,13)14)24-37(42)56-35-22-28(45(9,10)11)20-33(41(35)51)54-31-18-26(43(3,4)5)17-30(39(31)49)53-32-19-27(44(6,7)8)21-34(55-36)40(32)50/h17-24,49-51H,15-16,25H2,1-14H3.

What are the key properties of N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide?

N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide has a molecular weight of 834.25 g/mol, XLogP of 13.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl)oxy]acetamide is sourced from PubChem (CID 132521307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).