26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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

C52H74N2O6 — CID 85470956

IUPAC26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCOCCN)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCN)C2
InChIInChI=1S/C52H74N2O6/c1-49(2,3)41-25-33-21-37-29-43(51(7,8)9)31-39(47(37)59-19-17-57-15-13-53)23-35-27-42(50(4,5)6)28-36(46(35)56)24-40-32-44(52(10,11)12)30-38(22-34(26-41)45(33)55)48(40)60-20-18-58-16-14-54/h25-32,55-56H,13-24,53-54H2,1-12H3
InChIKeyISGBBEIGRQSGTC-UHFFFAOYSA-N
MW823.17 g/mol
LogP9.67
Rot. Bonds12

About 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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

26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 85470956) has the molecular formula C52H74N2O6 and a molecular weight of 823.17 g/mol. Its IUPAC name is 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 Name26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 CID85470956
Molecular FormulaC52H74N2O6
Molecular Weight823.17 g/mol
Exact Mass822.55
IUPAC Name26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCOCCN)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCN)C2
InChIInChI=1S/C52H74N2O6/c1-49(2,3)41-25-33-21-37-29-43(51(7,8)9)31-39(47(37)59-19-17-57-15-13-53)23-35-27-42(50(4,5)6)28-36(46(35)56)24-40-32-44(52(10,11)12)30-38(22-34(26-41)45(33)55)48(40)60-20-18-58-16-14-54/h25-32,55-56H,13-24,53-54H2,1-12H3
InChIKeyISGBBEIGRQSGTC-UHFFFAOYSA-N
XLogP9.67
TPSA129.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.17
LogP ≤ 59.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 85470956) is 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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)Cc1cc(C(C)(C)C)cc(c1OCCOCCN)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCOCCN)C2.
What is the InChIKey of 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 ISGBBEIGRQSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N2O6/c1-49(2,3)41-25-33-21-37-29-43(51(7,8)9)31-39(47(37)59-19-17-57-15-13-53)23-35-27-42(50(4,5)6)28-36(46(35)56)24-40-32-44(52(10,11)12)30-38(22-34(26-41)45(33)55)48(40)60-20-18-58-16-14-54/h25-32,55-56H,13-24,53-54H2,1-12H3.
What are the key properties of 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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?
26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 823.17 g/mol, XLogP of 9.67, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[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 85470956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).