N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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

C50H66N2O8S4 — CID 101394740

About N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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 101394740) has the molecular formula C50H66N2O8S4 and a molecular weight of 951.35 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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: 101394740
• Molecular Formula: C50H66N2O8S4
• Molecular Weight: 951.35 g/mol
• Exact Mass: 950.37
• IUPAC Name: N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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: CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCO)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCO)S2
• InChI: InChI=1S/C50H66N2O8S4/c1-47(2,3)29-19-33-43(57)34(20-29)62-38-24-32(50(10,11)12)26-40(46(38)60-28-42(56)52-16-14-18-54)64-36-22-30(48(4,5)6)21-35(44(36)58)63-39-25-31(49(7,8)9)23-37(61-33)45(39)59-27-41(55)51-15-13-17-53/h19-26,53-54,57-58H,13-18,27-28H2,1-12H3,(H,51,55)(H,52,56)
• InChIKey: JZLQIKUWPPDSAR-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.35
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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 101394740) is N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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 CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCO)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCO)S2.

What is the InChIKey of N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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 JZLQIKUWPPDSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N2O8S4/c1-47(2,3)29-19-33-43(57)34(20-29)62-38-24-32(50(10,11)12)26-40(46(38)60-28-42(56)52-16-14-18-54)64-36-22-30(48(4,5)6)21-35(44(36)58)63-39-25-31(49(7,8)9)23-37(61-33)45(39)59-27-41(55)51-15-13-17-53/h19-26,53-54,57-58H,13-18,27-28H2,1-12H3,(H,51,55)(H,52,56).

What are the key properties of N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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 951.35 g/mol, XLogP of 10.96, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl)-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-(3-hydroxypropylamino)-2-oxoethoxy]-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 101394740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).