[(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate

C46H86O12 — CID 122182609

IUPAC[(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate
SMILESCC(=O)OC1CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCCC(C)=CC(=O)OC(C(C)(C)C)CC(O)CCC1
InChIInChI=1S/C46H86O12/c1-33-14-6-25-40(53)31-41(54)26-11-23-38(51)21-9-19-36(49)17-7-15-35(48)16-8-18-37(50)20-10-22-39(52)24-12-28-43(57-34(2)47)29-13-27-42(55)32-44(46(3,4)5)58-45(56)30-33/h30,35-44,48-55H,6-29,31-32H2,1-5H3/t35?,36?,37?,38?,39?,40-,41+,42?,43?,44?/m0/s1
InChIKeyZNTCNTCXAOQVBB-RYKDMCJLSA-N
MW831.18 g/mol
LogP6.87
Rot. Bonds1

About [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate

[(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate (PubChem CID 122182609) has the molecular formula C46H86O12 and a molecular weight of 831.18 g/mol. Its IUPAC name is [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate.

Molecular Properties

Compound Name[(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate
PubChem CID122182609
Molecular FormulaC46H86O12
Molecular Weight831.18 g/mol
Exact Mass830.61
IUPAC Name[(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate
SMILESCC(=O)OC1CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCCC(C)=CC(=O)OC(C(C)(C)C)CC(O)CCC1
InChIInChI=1S/C46H86O12/c1-33-14-6-25-40(53)31-41(54)26-11-23-38(51)21-9-19-36(49)17-7-15-35(48)16-8-18-37(50)20-10-22-39(52)24-12-28-43(57-34(2)47)29-13-27-42(55)32-44(46(3,4)5)58-45(56)30-33/h30,35-44,48-55H,6-29,31-32H2,1-5H3/t35?,36?,37?,38?,39?,40-,41+,42?,43?,44?/m0/s1
InChIKeyZNTCNTCXAOQVBB-RYKDMCJLSA-N
XLogP6.87
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500831.18
LogP ≤ 56.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate?
The IUPAC name of [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate (CID 122182609) is [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate.
What is the SMILES notation for [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate?
The canonical SMILES for [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate is CC(=O)OC1CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCCC(C)=CC(=O)OC(C(C)(C)C)CC(O)CCC1.
What is the InChIKey of [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate?
The InChIKey is ZNTCNTCXAOQVBB-RYKDMCJLSA-N. The full InChI is InChI=1S/C46H86O12/c1-33-14-6-25-40(53)31-41(54)26-11-23-38(51)21-9-19-36(49)17-7-15-35(48)16-8-18-37(50)20-10-22-39(52)24-12-28-43(57-34(2)47)29-13-27-42(55)32-44(46(3,4)5)58-45(56)30-33/h30,35-44,48-55H,6-29,31-32H2,1-5H3/t35?,36?,37?,38?,39?,40-,41+,42?,43?,44?/m0/s1.
What are the key properties of [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate?
[(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate has a molecular weight of 831.18 g/mol, XLogP of 6.87, 1 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(32R,34S)-2-tert-butyl-4,12,16,20,24,28,32,34-octahydroxy-38-methyl-40-oxo-1-oxacyclotetracont-38-en-8-yl] acetate is sourced from PubChem (CID 122182609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).