1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea

C64H80N4O6S2 — CID 139198919

About 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea

1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea (PubChem CID 139198919) has the molecular formula C64H80N4O6S2 and a molecular weight of 1065.50 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea.

Molecular Properties

• Compound Name: 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea
• PubChem CID: 139198919
• Molecular Formula: C64H80N4O6S2
• Molecular Weight: 1065.50 g/mol
• Exact Mass: 1064.55
• IUPAC Name: 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea
• SMILES: CSc1cccc(NC(=O)NCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCNC(=O)Nc2cccc(SC)c2)Cc2cc(C(C)(C)C)cc(c2O)C3)c1
• InChI: InChI=1S/C64H80N4O6S2/c1-61(2,3)47-29-39-25-43-33-49(63(7,8)9)35-45(57(43)73-23-21-65-59(71)67-51-17-15-19-53(37-51)75-13)27-41-31-48(62(4,5)6)32-42(56(41)70)28-46-36-50(64(10,11)12)34-44(26-40(30-47)55(39)69)58(46)74-24-22-66-60(72)68-52-18-16-20-54(38-52)76-14/h15-20,29-38,69-70H,21-28H2,1-14H3,(H2,65,67,71)(H2,66,68,72)
• InChIKey: RILALIAHZMTYCQ-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 141.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.50
LogP ≤ 5	14.81
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 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea?

The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea (CID 139198919) is 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea.

What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea?

The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea is CSc1cccc(NC(=O)NCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCNC(=O)Nc2cccc(SC)c2)Cc2cc(C(C)(C)C)cc(c2O)C3)c1.

What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea?

The InChIKey is RILALIAHZMTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80N4O6S2/c1-61(2,3)47-29-39-25-43-33-49(63(7,8)9)35-45(57(43)73-23-21-65-59(71)67-51-17-15-19-53(37-51)75-13)27-41-31-48(62(4,5)6)32-42(56(41)70)28-46-36-50(64(10,11)12)34-44(26-40(30-47)55(39)69)58(46)74-24-22-66-60(72)68-52-18-16-20-54(38-52)76-14/h15-20,29-38,69-70H,21-28H2,1-14H3,(H2,65,67,71)(H2,66,68,72).

What are the key properties of 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea?

1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea has a molecular weight of 1065.50 g/mol, XLogP of 14.81, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylsulfanylphenyl)-3-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[(3-methylsulfanylphenyl)carbamoylamino]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]urea is sourced from PubChem (CID 139198919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).