(2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one

C26H50O6 — CID 54461962

IUPAC(2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one
SMILESCCCCCCCCC=CCCC(CCCCCCC)C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H50O6/c1-3-5-7-9-10-11-12-13-15-17-19-21(18-16-14-8-6-4-2)23(29)25(31)26(32)24(30)22(28)20-27/h13,15,21-24,26-30,32H,3-12,14,16-20H2,1-2H3/t21?,22-,23?,24-,26+/m1/s1
InChIKeyXCFCJICZEDFTQD-NGGZKPTLSA-N
MW458.68 g/mol
LogP4.06
Rot. Bonds22

About (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one

(2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one (PubChem CID 54461962) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one.

Molecular Properties

Compound Name(2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one
PubChem CID54461962
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name(2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one
SMILESCCCCCCCCC=CCCC(CCCCCCC)C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H50O6/c1-3-5-7-9-10-11-12-13-15-17-19-21(18-16-14-8-6-4-2)23(29)25(31)26(32)24(30)22(28)20-27/h13,15,21-24,26-30,32H,3-12,14,16-20H2,1-2H3/t21?,22-,23?,24-,26+/m1/s1
InChIKeyXCFCJICZEDFTQD-NGGZKPTLSA-N
XLogP4.06
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one?
The IUPAC name of (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one (CID 54461962) is (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one.
What is the SMILES notation for (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one?
The canonical SMILES for (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one is CCCCCCCCC=CCCC(CCCCCCC)C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one?
The InChIKey is XCFCJICZEDFTQD-NGGZKPTLSA-N. The full InChI is InChI=1S/C26H50O6/c1-3-5-7-9-10-11-12-13-15-17-19-21(18-16-14-8-6-4-2)23(29)25(31)26(32)24(30)22(28)20-27/h13,15,21-24,26-30,32H,3-12,14,16-20H2,1-2H3/t21?,22-,23?,24-,26+/m1/s1.
What are the key properties of (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one?
(2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one has a molecular weight of 458.68 g/mol, XLogP of 4.06, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-7-heptyl-1,2,3,4,6-pentahydroxynonadec-10-en-5-one is sourced from PubChem (CID 54461962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).