5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol

C48H62Cl2O6S4 — CID 101232718

About 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol

5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol (PubChem CID 101232718) has the molecular formula C48H62Cl2O6S4 and a molecular weight of 934.19 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol.

Molecular Properties

• Compound Name: 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol
• PubChem CID: 101232718
• Molecular Formula: C48H62Cl2O6S4
• Molecular Weight: 934.19 g/mol
• Exact Mass: 932.28
• IUPAC Name: 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCOCCCl)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCOCCCl)S2
• InChI: InChI=1S/C48H62Cl2O6S4/c1-45(2,3)29-21-33-41(51)34(22-29)58-38-26-32(48(10,11)12)28-40(44(38)56-20-18-54-16-14-50)60-36-24-30(46(4,5)6)23-35(42(36)52)59-39-27-31(47(7,8)9)25-37(57-33)43(39)55-19-17-53-15-13-49/h21-28,51-52H,13-20H2,1-12H3
• InChIKey: ZDEMCQPHVCTHDK-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.19
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol?

The IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol (CID 101232718) is 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol.

What is the SMILES notation for 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol?

The canonical SMILES for 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCOCCCl)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCOCCCl)S2.

What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol?

The InChIKey is ZDEMCQPHVCTHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62Cl2O6S4/c1-45(2,3)29-21-33-41(51)34(22-29)58-38-26-32(48(10,11)12)28-40(44(38)56-20-18-54-16-14-50)60-36-24-30(46(4,5)6)23-35(42(36)52)59-39-27-31(47(7,8)9)25-37(57-33)43(39)55-19-17-53-15-13-49/h21-28,51-52H,13-20H2,1-12H3.

What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol?

5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol has a molecular weight of 934.19 g/mol, XLogP of 14.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetratert-butyl-26,28-bis[2-(2-chloroethoxy)ethoxy]-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-dodecaene-25,27-diol is sourced from PubChem (CID 101232718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).