(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid

C33H58O7 — CID 134692104

IUPAC(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid
SMILESC=CC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyCHYQBJKLYBRPQK-FXLACHKASA-N
MW566.82 g/mol
LogP5.37
Rot. Bonds17

About (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid

(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid (PubChem CID 134692104) has the molecular formula C33H58O7 and a molecular weight of 566.82 g/mol. Its IUPAC name is (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid
PubChem CID134692104
Molecular FormulaC33H58O7
Molecular Weight566.82 g/mol
Exact Mass566.42
IUPAC Name(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid
SMILESC=CC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyCHYQBJKLYBRPQK-FXLACHKASA-N
XLogP5.37
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid (CID 134692104) is (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid is C=CC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C.
What is the InChIKey of (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid?
The InChIKey is CHYQBJKLYBRPQK-FXLACHKASA-N. The full InChI is InChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1.
What are the key properties of (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid?
(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid has a molecular weight of 566.82 g/mol, XLogP of 5.37, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid is sourced from PubChem (CID 134692104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).