(13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne

C60H60 — CID 11018185

IUPAC(13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne
SMILESCC(C)(C)C1=CC2=C3C#CC#CC4=C5C=C(C(C)(C)C)C=C6C=CC7=CC(C(C)(C)C)=CC(=C4C#CC#CC3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C)[C@@]7(C)[C@@]65C
InChIInChI=1S/C60H60/c1-53(2,3)41-29-37-25-26-38-30-42(54(4,5)6)34-50-46-22-19-20-24-48-47(23-18-17-21-45(46)49(33-41)57(37,13)58(38,50)14)51-35-43(55(7,8)9)31-39-27-28-40-32-44(56(10,11)12)36-52(48)60(40,16)59(39,51)15/h25-36H,1-16H3/t57-,58-,59-,60-/m0/s1
InChIKeyYCYZTQPSJHYHFI-YKDOIGRJSA-N
MW781.14 g/mol
LogP14.04
Rot. Bonds

About (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne

(13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne (PubChem CID 11018185) has the molecular formula C60H60 and a molecular weight of 781.14 g/mol. Its IUPAC name is (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne.

Molecular Properties

Compound Name(13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne
PubChem CID11018185
Molecular FormulaC60H60
Molecular Weight781.14 g/mol
Exact Mass780.47
IUPAC Name(13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne
SMILESCC(C)(C)C1=CC2=C3C#CC#CC4=C5C=C(C(C)(C)C)C=C6C=CC7=CC(C(C)(C)C)=CC(=C4C#CC#CC3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C)[C@@]7(C)[C@@]65C
InChIInChI=1S/C60H60/c1-53(2,3)41-29-37-25-26-38-30-42(54(4,5)6)34-50-46-22-19-20-24-48-47(23-18-17-21-45(46)49(33-41)57(37,13)58(38,50)14)51-35-43(55(7,8)9)31-39-27-28-40-32-44(56(10,11)12)36-52(48)60(40,16)59(39,51)15/h25-36H,1-16H3/t57-,58-,59-,60-/m0/s1
InChIKeyYCYZTQPSJHYHFI-YKDOIGRJSA-N
XLogP14.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.14
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne?
The IUPAC name of (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne (CID 11018185) is (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne.
What is the SMILES notation for (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne?
The canonical SMILES for (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne is CC(C)(C)C1=CC2=C3C#CC#CC4=C5C=C(C(C)(C)C)C=C6C=CC7=CC(C(C)(C)C)=CC(=C4C#CC#CC3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C)[C@@]7(C)[C@@]65C.
What is the InChIKey of (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne?
The InChIKey is YCYZTQPSJHYHFI-YKDOIGRJSA-N. The full InChI is InChI=1S/C60H60/c1-53(2,3)41-29-37-25-26-38-30-42(54(4,5)6)34-50-46-22-19-20-24-48-47(23-18-17-21-45(46)49(33-41)57(37,13)58(38,50)14)51-35-43(55(7,8)9)31-39-27-28-40-32-44(56(10,11)12)36-52(48)60(40,16)59(39,51)15/h25-36H,1-16H3/t57-,58-,59-,60-/m0/s1.
What are the key properties of (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne?
(13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne has a molecular weight of 781.14 g/mol, XLogP of 14.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14S,37S,38S)-10,17,28,35-tetratert-butyl-13,14,37,38-tetramethylnonacyclo[24.10.2.212,15.02,25.07,20.08,13.014,19.030,38.033,37]tetraconta-1,7,9,11,15,17,19,25,27,29,31,33,35,39-tetradecaen-3,5,21,23-tetrayne is sourced from PubChem (CID 11018185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).