5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol

C48H64O5 — CID 102046932

IUPAC5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol
SMILESCCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C48H64O5/c1-14-52-15-16-53-44-35-19-33-25-38(46(5,6)7)23-31(42(33)50)17-29-21-37(45(2,3)4)22-30(41(29)49)18-32-24-39(47(8,9)10)26-34(43(32)51)20-36(44)28-40(27-35)48(11,12)13/h21-28,49-51H,14-20H2,1-13H3
InChIKeyCXADMGHYIDPXHW-UHFFFAOYSA-N
MW721.03 g/mol
LogP11.09
Rot. Bonds5

About 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol

5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol (PubChem CID 102046932) has the molecular formula C48H64O5 and a molecular weight of 721.03 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol
PubChem CID102046932
Molecular FormulaC48H64O5
Molecular Weight721.03 g/mol
Exact Mass720.48
IUPAC Name5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol
SMILESCCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C48H64O5/c1-14-52-15-16-53-44-35-19-33-25-38(46(5,6)7)23-31(42(33)50)17-29-21-37(45(2,3)4)22-30(41(29)49)18-32-24-39(47(8,9)10)26-34(43(32)51)20-36(44)28-40(27-35)48(11,12)13/h21-28,49-51H,14-20H2,1-13H3
InChIKeyCXADMGHYIDPXHW-UHFFFAOYSA-N
XLogP11.09
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 511.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol 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 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol?
The IUPAC name of 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol (CID 102046932) is 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol?
The canonical SMILES for 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol is CCOCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol?
The InChIKey is CXADMGHYIDPXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O5/c1-14-52-15-16-53-44-35-19-33-25-38(46(5,6)7)23-31(42(33)50)17-29-21-37(45(2,3)4)22-30(41(29)49)18-32-24-39(47(8,9)10)26-34(43(32)51)20-36(44)28-40(27-35)48(11,12)13/h21-28,49-51H,14-20H2,1-13H3.
What are the key properties of 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol?
5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol has a molecular weight of 721.03 g/mol, XLogP of 11.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)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-dodecaene-25,26,27-triol is sourced from PubChem (CID 102046932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).