4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol

C43H54O4 — CID 102409898

IUPAC4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol
SMILESCOc1c2cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc-2c1O
InChIInChI=1S/C43H54O4/c1-40(2,3)28-16-24-14-26-18-29(41(4,5)6)20-32(37(26)45)34-22-31(43(10,11)12)23-35(39(34)47-13)33-21-30(42(7,8)9)19-27(38(33)46)15-25(17-28)36(24)44/h16-23,44-46H,14-15H2,1-13H3
InChIKeyMIGLHLUEACLWCT-UHFFFAOYSA-N
MW634.90 g/mol
LogP10.83
Rot. Bonds1

About 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol

4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol (PubChem CID 102409898) has the molecular formula C43H54O4 and a molecular weight of 634.90 g/mol. Its IUPAC name is 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol.

Molecular Properties

Compound Name4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol
PubChem CID102409898
Molecular FormulaC43H54O4
Molecular Weight634.90 g/mol
Exact Mass634.40
IUPAC Name4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol
SMILESCOc1c2cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc-2c1O
InChIInChI=1S/C43H54O4/c1-40(2,3)28-16-24-14-26-18-29(41(4,5)6)20-32(37(26)45)34-22-31(43(10,11)12)23-35(39(34)47-13)33-21-30(42(7,8)9)19-27(38(33)46)15-25(17-28)36(24)44/h16-23,44-46H,14-15H2,1-13H3
InChIKeyMIGLHLUEACLWCT-UHFFFAOYSA-N
XLogP10.83
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol with MolForge

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Related Compounds

5,11,17,23,29,35,41,47-octatert-butyl-50,52,53,54,55,56-hexamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,51-diol
CID 10748996
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
5,11,17,23-tetratert-butyl-25,26,27,28-tetrahydroxypentacyclo[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-2,8-dione
CID 11250957
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932368
5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-5-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)methyl]-26,28-dimethoxypentacyclo[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 101176004
5,11,17,23-tetratert-butyl-26,28-bis(3-hydroxypropoxy)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-25,27-diol
CID 57393034
4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol
CID 101124444
(2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[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-25,27-diol
CID 11029125
5-tert-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-25,26,27,28-tetrol
CID 10767079
bis(acetonitrile);5,11,17,23,29,35-hexatert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41,42-hexol
CID 139198668
5,11,17,23,29-pentatert-butyl-35-fluorohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34-tetrol
CID 10843102
5,23-dibromo-11,17,29,35-tetratert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27,29,31(38),33(37),34-octadecaene-37,38,39,40,41,42-hexol
CID 10653594

Frequently Asked Questions

What is the IUPAC name of 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol?
The IUPAC name of 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol (CID 102409898) is 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol.
What is the SMILES notation for 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol?
The canonical SMILES for 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol is COc1c2cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc-2c1O.
What is the InChIKey of 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol?
The InChIKey is MIGLHLUEACLWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54O4/c1-40(2,3)28-16-24-14-26-18-29(41(4,5)6)20-32(37(26)45)34-22-31(43(10,11)12)23-35(39(34)47-13)33-21-30(42(7,8)9)19-27(38(33)46)15-25(17-28)36(24)44/h16-23,44-46H,14-15H2,1-13H3.
What are the key properties of 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol?
4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol has a molecular weight of 634.90 g/mol, XLogP of 10.83, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol is sourced from PubChem (CID 102409898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).