(8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one

C44H84O11 — CID 122182608

IUPAC(8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one
SMILESCC1=CC(=O)OC(C(C)(C)C)CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCC1
InChIInChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3/t33?,34?,35?,36?,37?,38?,39-,40+,41?,42?/m0/s1
InChIKeyKOLKKRHAEDKYEF-REPDDWJWSA-N
MW789.14 g/mol
LogP6.29
Rot. Bonds

About (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one

(8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one (PubChem CID 122182608) has the molecular formula C44H84O11 and a molecular weight of 789.14 g/mol. Its IUPAC name is (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one.

Molecular Properties

Compound Name(8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one
PubChem CID122182608
Molecular FormulaC44H84O11
Molecular Weight789.14 g/mol
Exact Mass788.60
IUPAC Name(8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one
SMILESCC1=CC(=O)OC(C(C)(C)C)CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCC1
InChIInChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3/t33?,34?,35?,36?,37?,38?,39-,40+,41?,42?/m0/s1
InChIKeyKOLKKRHAEDKYEF-REPDDWJWSA-N
XLogP6.29
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500789.14
LogP ≤ 56.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one?
The IUPAC name of (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one (CID 122182608) is (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one.
What is the SMILES notation for (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one?
The canonical SMILES for (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one is CC1=CC(=O)OC(C(C)(C)C)CC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCCC(O)CCC[C@@H](O)C[C@@H](O)CCC1.
What is the InChIKey of (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one?
The InChIKey is KOLKKRHAEDKYEF-REPDDWJWSA-N. The full InChI is InChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3/t33?,34?,35?,36?,37?,38?,39-,40+,41?,42?/m0/s1.
What are the key properties of (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one?
(8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one has a molecular weight of 789.14 g/mol, XLogP of 6.29, 0 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R)-40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one is sourced from PubChem (CID 122182608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).