5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol

C48H64O6 — CID 15547939

IUPAC5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCCOC1c2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C(OCC)c2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc1c2O
InChIInChI=1S/C48H64O6/c1-15-53-43-35-23-31(45(3,4)5)19-27(39(35)49)17-29-21-33(47(9,10)11)25-37(41(29)51)44(54-16-2)38-26-34(48(12,13)14)22-30(42(38)52)18-28-20-32(46(6,7)8)24-36(43)40(28)50/h19-26,43-44,49-52H,15-18H2,1-14H3
InChIKeyXSIKOHKAVRIUMH-UHFFFAOYSA-N
MW737.03 g/mol
LogP11.45
Rot. Bonds4

About 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol

5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 15547939) has the molecular formula C48H64O6 and a molecular weight of 737.03 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID15547939
Molecular FormulaC48H64O6
Molecular Weight737.03 g/mol
Exact Mass736.47
IUPAC Name5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
SMILESCCOC1c2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C(OCC)c2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc1c2O
InChIInChI=1S/C48H64O6/c1-15-53-43-35-23-31(45(3,4)5)19-27(39(35)49)17-29-21-33(47(9,10)11)25-37(41(29)51)44(54-16-2)38-26-34(48(12,13)14)22-30(42(38)52)18-28-20-32(46(6,7)8)24-36(43)40(28)50/h19-26,43-44,49-52H,15-18H2,1-14H3
InChIKeyXSIKOHKAVRIUMH-UHFFFAOYSA-N
XLogP11.45
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 511.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
The IUPAC name of 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol (CID 15547939) is 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol is CCOC1c2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C(OCC)c2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc1c2O.
What is the InChIKey of 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
The InChIKey is XSIKOHKAVRIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O6/c1-15-53-43-35-23-31(45(3,4)5)19-27(39(35)49)17-29-21-33(47(9,10)11)25-37(41(29)51)44(54-16-2)38-26-34(48(12,13)14)22-30(42(38)52)18-28-20-32(46(6,7)8)24-36(43)40(28)50/h19-26,43-44,49-52H,15-18H2,1-14H3.
What are the key properties of 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol?
5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 737.03 g/mol, XLogP of 11.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 15547939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).