(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one

C35H66O8 — CID 162986369

IUPAC(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCCCC[C@H](O)CCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33(40)23-24-34(41)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32+,33+,34-/m0/s1
InChIKeyAFONYQOWZJWHHG-GSRRAAQJSA-N
MW614.91 g/mol
LogP6.02
Rot. Bonds29

About (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one (PubChem CID 162986369) has the molecular formula C35H66O8 and a molecular weight of 614.91 g/mol. Its IUPAC name is (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
PubChem CID162986369
Molecular FormulaC35H66O8
Molecular Weight614.91 g/mol
Exact Mass614.48
IUPAC Name(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCCCC[C@H](O)CCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33(40)23-24-34(41)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32+,33+,34-/m0/s1
InChIKeyAFONYQOWZJWHHG-GSRRAAQJSA-N
XLogP6.02
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(2S,8S,13R,14R,17S,18R)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 154497055
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10746508
(2S)-2-methyl-4-[(2R,8R,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
(2R)-2-methyl-4-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106
(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 10794005
(2R)-4-[(2S)-2-hydroxy-6-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyundecyl]oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one
CID 163050748
(2R)-4-[(2S)-2-hydroxy-7-[(2R,5R)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 162976104
(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2R,5S)-5-[(1S,4R,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 163003295

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one (CID 162986369) is (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCCCC[C@H](O)CCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one?
The InChIKey is AFONYQOWZJWHHG-GSRRAAQJSA-N. The full InChI is InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33(40)23-24-34(41)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32+,33+,34-/m0/s1.
What are the key properties of (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one has a molecular weight of 614.91 g/mol, XLogP of 6.02, 29 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 162986369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).