(16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol

C40H52N2O3 — CID 135530155

IUPAC(16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)/C=N\[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/C40H52N2O3/c1-38(2,3)30-16-24-14-26-18-31(39(4,5)6)20-28(36(26)44)22-41-33-12-10-11-13-34(33)42-23-29-21-32(40(7,8)9)19-27(37(29)45)15-25(17-30)35(24)43/h16-23,33-34,43-45H,10-15H2,1-9H3/b41-22-,42-23-/t33-,34-/m1/s1
InChIKeyLAONGRICBQVPPE-XZDDEVOBSA-N
MW608.87 g/mol
LogP9.04
Rot. Bonds

About (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol

(16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol (PubChem CID 135530155) has the molecular formula C40H52N2O3 and a molecular weight of 608.87 g/mol. Its IUPAC name is (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol.

Molecular Properties

Compound Name(16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol
PubChem CID135530155
Molecular FormulaC40H52N2O3
Molecular Weight608.87 g/mol
Exact Mass608.40
IUPAC Name(16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)/C=N\[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/C40H52N2O3/c1-38(2,3)30-16-24-14-26-18-31(39(4,5)6)20-28(36(26)44)22-41-33-12-10-11-13-34(33)42-23-29-21-32(40(7,8)9)19-27(37(29)45)15-25(17-30)35(24)43/h16-23,33-34,43-45H,10-15H2,1-9H3/b41-22-,42-23-/t33-,34-/m1/s1
InChIKeyLAONGRICBQVPPE-XZDDEVOBSA-N
XLogP9.04
TPSA85.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol with MolForge

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Related Compounds

(4R,9R,19R,24R)-14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,10,12,14,16(32),17,25,27(31),28-decaene-31,32-diol
CID 136703455
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
(4R,9R)-14,28-ditert-butyl-17,17,25,25-tetramethyl-18,21,24-trioxa-3,10-diazatetracyclo[24.3.1.112,16.04,9]hentriaconta-1(30),2,10,12(31),13,15,26,28-octaene-30,31-diol;manganese(2+);chloride
CID 135446088
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
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-tetratert-butyl-26,27,28-trihydroxy-25-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) acetate
CID 139138704
5,11,17,23,29,35-hexatert-butyl-42-(cyclohexylmethoxy)heptacyclo[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-pentol
CID 10677631
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
bis(dichloromethane);(4R,9R,19R,24R,34R,39R)-14,29,44-tribromo-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol
CID 139201830
5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 14714984
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

Frequently Asked Questions

What is the IUPAC name of (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol?
The IUPAC name of (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol (CID 135530155) is (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol.
What is the SMILES notation for (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol?
The canonical SMILES for (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)/C=N\[C@@H]1CCCC[C@H]1/N=C\2.
What is the InChIKey of (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol?
The InChIKey is LAONGRICBQVPPE-XZDDEVOBSA-N. The full InChI is InChI=1S/C40H52N2O3/c1-38(2,3)30-16-24-14-26-18-31(39(4,5)6)20-28(36(26)44)22-41-33-12-10-11-13-34(33)42-23-29-21-32(40(7,8)9)19-27(37(29)45)15-25(17-30)35(24)43/h16-23,33-34,43-45H,10-15H2,1-9H3/b41-22-,42-23-/t33-,34-/m1/s1.
What are the key properties of (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol?
(16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol has a molecular weight of 608.87 g/mol, XLogP of 9.04, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,21R)-5,11,26-tritert-butyl-15,22-diazapentacyclo[22.3.1.13,7.19,13.016,21]triaconta-1(28),3,5,7(30),9(29),10,12,14,22,24,26-undecaene-28,29,30-triol is sourced from PubChem (CID 135530155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).