(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne

C58H54 — CID 11050944

IUPAC(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne
SMILESCC(C)(C)C1=CC2=c3c#cc#cc4ccc(C(C)(C)C)cc4c#cc#cc4cc(C(C)(C)C)ccc4c#cc#cc3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C
InChIInChI=1S/C58H54/c1-53(2,3)43-29-27-39-21-17-19-25-49-50(26-20-18-22-40-28-30-44(54(4,5)6)34-42(40)24-16-15-23-41(39)33-43)52-38-48(56(10,11)12)36-46-32-31-45-35-47(55(7,8)9)37-51(49)57(45,13)58(46,52)14/h27-38H,1-14H3/t57-,58-/m0/s1
InChIKeyUVBVRXHMUQGKSK-YQOHNZFASA-N
MW751.07 g/mol
LogP12.29
Rot. Bonds

About (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne

(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne (PubChem CID 11050944) has the molecular formula C58H54 and a molecular weight of 751.07 g/mol. Its IUPAC name is (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne.

Molecular Properties

Compound Name(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne
PubChem CID11050944
Molecular FormulaC58H54
Molecular Weight751.07 g/mol
Exact Mass750.42
IUPAC Name(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne
SMILESCC(C)(C)C1=CC2=c3c#cc#cc4ccc(C(C)(C)C)cc4c#cc#cc4cc(C(C)(C)C)ccc4c#cc#cc3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C
InChIInChI=1S/C58H54/c1-53(2,3)43-29-27-39-21-17-19-25-49-50(26-20-18-22-40-28-30-44(54(4,5)6)34-42(40)24-16-15-23-41(39)33-43)52-38-48(56(10,11)12)36-46-32-31-45-35-47(55(7,8)9)37-51(49)57(45,13)58(46,52)14/h27-38H,1-14H3/t57-,58-/m0/s1
InChIKeyUVBVRXHMUQGKSK-YQOHNZFASA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.07
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne?
The IUPAC name of (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne (CID 11050944) is (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne.
What is the SMILES notation for (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne?
The canonical SMILES for (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne is CC(C)(C)C1=CC2=c3c#cc#cc4ccc(C(C)(C)C)cc4c#cc#cc4cc(C(C)(C)C)ccc4c#cc#cc3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C.
What is the InChIKey of (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne?
The InChIKey is UVBVRXHMUQGKSK-YQOHNZFASA-N. The full InChI is InChI=1S/C58H54/c1-53(2,3)43-29-27-39-21-17-19-25-49-50(26-20-18-22-40-28-30-44(54(4,5)6)34-42(40)24-16-15-23-41(39)33-43)52-38-48(56(10,11)12)36-46-32-31-45-35-47(55(7,8)9)37-51(49)57(45,13)58(46,52)14/h27-38H,1-14H3/t57-,58-/m0/s1.
What are the key properties of (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne?
(39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne has a molecular weight of 751.07 g/mol, XLogP of 12.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (39S,40S)-10,19,30,37-tetratert-butyl-39,40-dimethylheptacyclo[26.10.2.02,27.07,12.017,22.032,40.035,39]tetraconta-1,7(12),8,10,17(22),18,20,27,29,31,33,35,37-tridecaen-3,5,13,15,23,25-hexayne is sourced from PubChem (CID 11050944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).