(2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide

C54H74N2O8 — CID 177438192

About (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide

(2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide (PubChem CID 177438192) has the molecular formula C54H74N2O8 and a molecular weight of 879.19 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide
• PubChem CID: 177438192
• Molecular Formula: C54H74N2O8
• Molecular Weight: 879.19 g/mol
• Exact Mass: 878.54
• IUPAC Name: (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide
• SMILES: C[C@@H](O)C(=O)NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)[C@@H](C)O)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C54H74N2O8/c1-31(57)49(61)55-15-17-63-47-37-19-33-23-41(51(3,4)5)25-35(45(33)59)21-39-29-44(54(12,13)14)30-40(48(39)64-18-16-56-50(62)32(2)58)22-36-26-42(52(6,7)8)24-34(46(36)60)20-38(47)28-43(27-37)53(9,10)11/h23-32,57-60H,15-22H2,1-14H3,(H,55,61)(H,56,62)/t31-,32-/m1/s1
• InChIKey: RJWONXJKXGKPHX-ROJLCIKYSA-N
• XLogP: 8.72
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.19
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide?

The IUPAC name of (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide (CID 177438192) is (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide.

What is the SMILES notation for (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide?

The canonical SMILES for (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide is C[C@@H](O)C(=O)NCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCNC(=O)[C@@H](C)O)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide?

The InChIKey is RJWONXJKXGKPHX-ROJLCIKYSA-N. The full InChI is InChI=1S/C54H74N2O8/c1-31(57)49(61)55-15-17-63-47-37-19-33-23-41(51(3,4)5)25-35(45(33)59)21-39-29-44(54(12,13)14)30-40(48(39)64-18-16-56-50(62)32(2)58)22-36-26-42(52(6,7)8)24-34(46(36)60)20-38(47)28-43(27-37)53(9,10)11/h23-32,57-60H,15-22H2,1-14H3,(H,55,61)(H,56,62)/t31-,32-/m1/s1.

What are the key properties of (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide?

(2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide has a molecular weight of 879.19 g/mol, XLogP of 8.72, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-pentacyclo[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-dodecaenyl]oxy]ethyl]propanamide is sourced from PubChem (CID 177438192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).