(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

C36H48N4O2 — CID 136703455

IUPAC(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
SMILESCC(C)(C)c1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(C(C)(C)C)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/C36H48N4O2/c1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41/h15-22,29-32,41-42H,7-14H2,1-6H3/b37-19-,38-20+,39-21+,40-22-/t29-,30-,31-,32-/m1/s1
InChIKeyLSSAMGXASJJRLY-FIFXSOTRSA-N
MW568.81 g/mol
LogP7.70
Rot. Bonds

About (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

(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 (PubChem CID 136703455) has the molecular formula C36H48N4O2 and a molecular weight of 568.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136703455
Molecular FormulaC36H48N4O2
Molecular Weight568.81 g/mol
Exact Mass568.38
IUPAC Name(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
SMILESCC(C)(C)c1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(C(C)(C)C)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/C36H48N4O2/c1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41/h15-22,29-32,41-42H,7-14H2,1-6H3/b37-19-,38-20+,39-21+,40-22-/t29-,30-,31-,32-/m1/s1
InChIKeyLSSAMGXASJJRLY-FIFXSOTRSA-N
XLogP7.70
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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(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
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14,28,43-tritert-butyl-57-(3-ethyl-2-methylpentan-2-yl)-13,29,42,58-tetrahydroxy-17,25,46,54-tetraoxa-3,10,32,39-tetrazaheptacyclo[53.3.1.112,16.126,30.141,45.04,9.033,38]dohexaconta-1(58),2,10,12,14,16(62),26(61),27,29,31,39,41,43,45(60),55(59),56-hexadecaene-18,24,47,53-tetrone
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14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),12,14,16(32),27(31),28-hexaene-31,32-diol
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(C(C)(C)C)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.
What is the InChIKey of (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?
The InChIKey is LSSAMGXASJJRLY-FIFXSOTRSA-N. The full InChI is InChI=1S/C36H48N4O2/c1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41/h15-22,29-32,41-42H,7-14H2,1-6H3/b37-19-,38-20+,39-21+,40-22-/t29-,30-,31-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.81 g/mol, XLogP of 7.70, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136703455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).