(2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one

C30H56O8 — CID 54586934

IUPAC(2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C30H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)18-24(32)19-25(33)20-26(34)21-27(35)22-29-28(36)16-17-30(37)38-29/h16-17,23-29,31-36H,2-15,18-22H2,1H3/t23-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyLCODPNNXGVNGAW-KVARLTFLSA-N
MW544.77 g/mol
LogP4.07
Rot. Bonds24

About (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one

(2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one (PubChem CID 54586934) has the molecular formula C30H56O8 and a molecular weight of 544.77 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
PubChem CID54586934
Molecular FormulaC30H56O8
Molecular Weight544.77 g/mol
Exact Mass544.40
IUPAC Name(2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C30H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)18-24(32)19-25(33)20-26(34)21-27(35)22-29-28(36)16-17-30(37)38-29/h16-17,23-29,31-36H,2-15,18-22H2,1H3/t23-,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyLCODPNNXGVNGAW-KVARLTFLSA-N
XLogP4.07
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one (CID 54586934) is (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
The InChIKey is LCODPNNXGVNGAW-KVARLTFLSA-N. The full InChI is InChI=1S/C30H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)18-24(32)19-25(33)20-26(34)21-27(35)22-29-28(36)16-17-30(37)38-29/h16-17,23-29,31-36H,2-15,18-22H2,1H3/t23-,24+,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one?
(2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one has a molecular weight of 544.77 g/mol, XLogP of 4.07, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(2S,4S,6S,8S,10R)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 54586934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).