(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid

C23H42O8 — CID 154116695

IUPAC(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
SMILESCC(=CCCC(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H42O8/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(24)18(25)19(26)20(27)21(28)22(29)23(30)31/h12,14-15,18-22,25-29H,5-11,13H2,1-4H3,(H,30,31)/t15?,18?,19-,20-,21+,22+/m1/s1
InChIKeyFYOMRTNVHOLLNM-MYNDVOSMSA-N
MW446.58 g/mol
LogP1.80
Rot. Bonds17

About (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid

(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid (PubChem CID 154116695) has the molecular formula C23H42O8 and a molecular weight of 446.58 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
PubChem CID154116695
Molecular FormulaC23H42O8
Molecular Weight446.58 g/mol
Exact Mass446.29
IUPAC Name(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid
SMILESCC(=CCCC(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H42O8/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(24)18(25)19(26)20(27)21(28)22(29)23(30)31/h12,14-15,18-22,25-29H,5-11,13H2,1-4H3,(H,30,31)/t15?,18?,19-,20-,21+,22+/m1/s1
InChIKeyFYOMRTNVHOLLNM-MYNDVOSMSA-N
XLogP1.80
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid with MolForge

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Related Compounds

(2S,3S)-2,3,4-trihydroxy-8,12,16-trimethylheptadec-7-enoic acid
CID 148920527
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
CID 175386593
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2-(5,9,13,17-tetramethyloctadec-4-enoyl)furan-2-yl]-2-hydroxyacetic acid
CID 154117040
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid?
The IUPAC name of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid (CID 154116695) is (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid.
What is the SMILES notation for (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid?
The canonical SMILES for (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid is CC(=CCCC(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O)CCCC(C)CCCC(C)C.
What is the InChIKey of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid?
The InChIKey is FYOMRTNVHOLLNM-MYNDVOSMSA-N. The full InChI is InChI=1S/C23H42O8/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(24)18(25)19(26)20(27)21(28)22(29)23(30)31/h12,14-15,18-22,25-29H,5-11,13H2,1-4H3,(H,30,31)/t15?,18?,19-,20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid?
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid has a molecular weight of 446.58 g/mol, XLogP of 1.80, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2,3,4,5,6-pentahydroxy-11,15,19-trimethyl-7-oxoicos-10-enoic acid is sourced from PubChem (CID 154116695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).