5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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

C45H42O4 — CID 10995863

IUPAC5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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
SMILESCc1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)C2
InChIInChI=1S/C45H42O4/c1-27-15-32-21-34-17-30(28-11-7-5-8-12-28)18-35(42(34)47)23-36-19-31(29-13-9-6-10-14-29)20-37(43(36)48)24-39-26-40(45(2,3)4)25-38(44(39)49)22-33(16-27)41(32)46/h5-20,25-26,46-49H,21-24H2,1-4H3
InChIKeyLWEGANIKILMQCZ-UHFFFAOYSA-N
MW646.83 g/mol
LogP10.13
Rot. Bonds2

About 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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

5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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 (PubChem CID 10995863) has the molecular formula C45H42O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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.

Molecular Properties

Compound Name5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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
PubChem CID10995863
Molecular FormulaC45H42O4
Molecular Weight646.83 g/mol
Exact Mass646.31
IUPAC Name5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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
SMILESCc1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)C2
InChIInChI=1S/C45H42O4/c1-27-15-32-21-34-17-30(28-11-7-5-8-12-28)18-35(42(34)47)23-36-19-31(29-13-9-6-10-14-29)20-37(43(36)48)24-39-26-40(45(2,3)4)25-38(44(39)49)22-33(16-27)41(32)46/h5-20,25-26,46-49H,21-24H2,1-4H3
InChIKeyLWEGANIKILMQCZ-UHFFFAOYSA-N
XLogP10.13
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 510.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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 with MolForge

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Related Compounds

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
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
35-tert-butyl-2,5,11,17,20,23,29,41,47-nonamethylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15(54),16,18,21,23,25(53),27(52),28,30,33(51),34,36,39,41,43(50),45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 10510259
5,11,17,23-tetramethyl-29-(2-phenylethynyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 86039461
5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 100998882
(26,27-dibenzoyloxy-5,11,17,23-tetratert-butyl-28-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl) benzoate
CID 5147915
5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[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-25,26-diol
CID 11388780
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
5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrahydroxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene-31-diazonium
CID 10581723
27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[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-dodecaen-25-olate;ethane;methane
CID 157361496

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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?
The IUPAC name of 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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 10995863) is 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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.
What is the SMILES notation for 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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?
The canonical SMILES for 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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 is Cc1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)Cc1cc(-c3ccccc3)cc(c1O)C2.
What is the InChIKey of 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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?
The InChIKey is LWEGANIKILMQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42O4/c1-27-15-32-21-34-17-30(28-11-7-5-8-12-28)18-35(42(34)47)23-36-19-31(29-13-9-6-10-14-29)20-37(43(36)48)24-39-26-40(45(2,3)4)25-38(44(39)49)22-33(16-27)41(32)46/h5-20,25-26,46-49H,21-24H2,1-4H3.
What are the key properties of 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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?
5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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 has a molecular weight of 646.83 g/mol, XLogP of 10.13, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-11-methyl-17,23-diphenylpentacyclo[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 is sourced from PubChem (CID 10995863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).