3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol

C51H70N2O4 — CID 15896770

IUPAC3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCCNCCCNCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)C2
InChIInChI=1S/C51H70N2O4/c1-48(2,3)40-24-32-20-36-28-42(50(7,8)9)30-38-22-34-26-41(49(4,5)6)27-35(45(34)55)23-39-31-43(51(10,11)12)29-37(21-33(25-40)44(32)54)47(39)57-19-17-53-15-13-14-52-16-18-56-46(36)38/h24-31,52-55H,13-23H2,1-12H3
InChIKeyBSFMCNZWQPICNI-UHFFFAOYSA-N
MW775.13 g/mol
LogP10.30
Rot. Bonds

About 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol

3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol (PubChem CID 15896770) has the molecular formula C51H70N2O4 and a molecular weight of 775.13 g/mol. Its IUPAC name is 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol.

Molecular Properties

Compound Name3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol
PubChem CID15896770
Molecular FormulaC51H70N2O4
Molecular Weight775.13 g/mol
Exact Mass774.53
IUPAC Name3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCCNCCCNCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)C2
InChIInChI=1S/C51H70N2O4/c1-48(2,3)40-24-32-20-36-28-42(50(7,8)9)30-38-22-34-26-41(49(4,5)6)27-35(45(34)55)23-39-31-43(51(10,11)12)29-37(21-33(25-40)44(32)54)47(39)57-19-17-53-15-13-14-52-16-18-56-46(36)38/h24-31,52-55H,13-23H2,1-12H3
InChIKeyBSFMCNZWQPICNI-UHFFFAOYSA-N
XLogP10.30
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.13
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol with MolForge

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Related Compounds

5,11,17,23,29,35,41,47-octatert-butyl-50,55-dioxadecacyclo[23.23.8.13,7.19,13.115,19.127,31.133,37.139,43.021,56.045,49]dohexaconta-1(48),3,5,7(62),9,11,13(61),15(60),16,18,21,23,25(56),27,29,31(59),33(58),34,36,39(57),40,42,45(49),46-tetracosaene-57,58,59,60,61,62-hexol
CID 102572376
3,9,15,21,27,33,48-heptatert-butyl-37,40,43-trioxanonacyclo[33.9.7.17,11.113,17.119,23.125,29.146,50.05,44.031,36]hexapentaconta-1,3,5(44),7,9,11(56),13,15,17(55),19(54),20,22,25(53),26,28,31(36),32,34,46,48,50(52)-henicosaene-52,53,54,55,56-pentol
CID 101215633
3,9,15,21,27,45-hexatert-butyl-49,50,51,52-tetrahydroxy-31,40-dioxa-34,37-diazaoctacyclo[27.12.7.17,11.113,17.119,23.143,47.05,41.025,30]dopentaconta-1,3,5(41),7,9,11(52),13,15,17(51),19(50),20,22,25(30),26,28,43,45,47(49)-octadecaene-33,38-dione
CID 101031082
3,9,23,29-tetratert-butyl-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
CID 10259693
22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene
CID 15424359
5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol
CID 10260580
5,11,26,32,38,44,59,65-octatert-butyl-79,80-dihydroxy-15,22,48,55,68,75-hexaoxadodecacyclo[34.30.10.13,7.113,57.124,46.130,34.09,14.023,28.040,76.042,47.056,61.063,67]octaconta-1(67),3,5,7(80),9(14),10,12,23(28),24,26,30(79),31,33,36(76),37,39,42,44,46,56,58,60,63,65-tetracosaene-16,21,49,54,69,74-hexone
CID 122388867
3,9,15,21-tetratert-butylspiro[25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-26,1'-silolane]-30,31-diol
CID 100945137
48-bromo-5,11,17,23,29,35-hexatert-butyl-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40(48),41,43-henicosaene-49,50,51,52-tetrol
CID 15782722
3,9,24,30-tetratert-butyl-13,20,34,41-tetraoxa-16,37-diazaheptacyclo[30.10.1.111,22.05,42.07,12.021,26.028,33]tetratetraconta-1,3,5(42),7(12),8,10,21(26),22,24,28(33),29,31-dodecaene-15,36-dione
CID 15833029
3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone
CID 102036450
21,27,33,38-tetratert-butyl-42,43-dihydroxy-3,17-dioxa-5,7,13,15-tetrazaheptacyclo[17.15.7.18,12.125,29.136,40.02,31.018,23]tetratetraconta-1,8,10,12(44),18,20,22,25(43),26,28,31,33,36,38,40(42)-pentadecaene-6,14-dione
CID 11542462

Frequently Asked Questions

What is the IUPAC name of 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol?
The IUPAC name of 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol (CID 15896770) is 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol.
What is the SMILES notation for 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol?
The canonical SMILES for 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCCNCCCNCCOc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)C3)C2.
What is the InChIKey of 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol?
The InChIKey is BSFMCNZWQPICNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N2O4/c1-48(2,3)40-24-32-20-36-28-42(50(7,8)9)30-38-22-34-26-41(49(4,5)6)27-35(45(34)55)23-39-31-43(51(10,11)12)29-37(21-33(25-40)44(32)54)47(39)57-19-17-53-15-13-14-52-16-18-56-46(36)38/h24-31,52-55H,13-23H2,1-12H3.
What are the key properties of 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol?
3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol has a molecular weight of 775.13 g/mol, XLogP of 10.30, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol is sourced from PubChem (CID 15896770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).