(4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one

C42H82O11 — CID 162954554

IUPAC(4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one
SMILESCCCC[C@H](C)[C@H]1C[C@@H](O)CCC[C@H](O)C[C@@H](O)C[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](C)CC(=O)O1
InChIInChI=1S/C42H82O11/c1-4-5-12-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-20-35(46)18-8-16-33(44)14-6-13-32(43)15-7-17-34(45)19-9-21-36(47)25-30(2)26-42(52)53-41/h30-41,43-51H,4-29H2,1-3H3/t30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKeyROFXLRMRNXXAJM-FPTWSPEYSA-N
MW763.11 g/mol
LogP5.59
Rot. Bonds4

About (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one

(4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one (PubChem CID 162954554) has the molecular formula C42H82O11 and a molecular weight of 763.11 g/mol. Its IUPAC name is (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one.

Molecular Properties

Compound Name(4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one
PubChem CID162954554
Molecular FormulaC42H82O11
Molecular Weight763.11 g/mol
Exact Mass762.59
IUPAC Name(4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one
SMILESCCCC[C@H](C)[C@H]1C[C@@H](O)CCC[C@H](O)C[C@@H](O)C[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](C)CC(=O)O1
InChIInChI=1S/C42H82O11/c1-4-5-12-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-20-35(46)18-8-16-33(44)14-6-13-32(43)15-7-17-34(45)19-9-21-36(47)25-30(2)26-42(52)53-41/h30-41,43-51H,4-29H2,1-3H3/t30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKeyROFXLRMRNXXAJM-FPTWSPEYSA-N
XLogP5.59
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500763.11
LogP ≤ 55.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one?
The IUPAC name of (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one (CID 162954554) is (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one.
What is the SMILES notation for (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one?
The canonical SMILES for (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one is CCCC[C@H](C)[C@H]1C[C@@H](O)CCC[C@H](O)C[C@@H](O)C[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)C[C@@H](C)CC(=O)O1.
What is the InChIKey of (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one?
The InChIKey is ROFXLRMRNXXAJM-FPTWSPEYSA-N. The full InChI is InChI=1S/C42H82O11/c1-4-5-12-31(3)41-29-39(50)24-11-23-38(49)28-40(51)27-37(48)22-10-20-35(46)18-8-16-33(44)14-6-13-32(43)15-7-17-34(45)19-9-21-36(47)25-30(2)26-42(52)53-41/h30-41,43-51H,4-29H2,1-3H3/t30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1.
What are the key properties of (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one?
(4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one has a molecular weight of 763.11 g/mol, XLogP of 5.59, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,10R,14S,18S,22R,26S,28S,30S,34S,36R)-36-[(2S)-hexan-2-yl]-6,10,14,18,22,26,28,30,34-nonahydroxy-4-methyl-oxacyclohexatriacontan-2-one is sourced from PubChem (CID 162954554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).