(3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid

C30H56O12 — CID 146682924

IUPAC(3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H](CCCCCCCCCCCCC[C@@H](C)O)CC(=O)O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H56O12/c1-18(31)15-13-11-9-7-5-4-6-8-10-12-14-16-21(17-22(32)33)41-30-28(26(37)24(35)20(3)40-30)42-29-27(38)25(36)23(34)19(2)39-29/h18-21,23-31,34-38H,4-17H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1
InChIKeyRYTIKEDVGHOTEX-AKPHOZAOSA-N
MW608.77 g/mol
LogP1.98
Rot. Bonds20

About (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid

(3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid (PubChem CID 146682924) has the molecular formula C30H56O12 and a molecular weight of 608.77 g/mol. Its IUPAC name is (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name(3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid
PubChem CID146682924
Molecular FormulaC30H56O12
Molecular Weight608.77 g/mol
Exact Mass608.38
IUPAC Name(3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H](CCCCCCCCCCCCC[C@@H](C)O)CC(=O)O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H56O12/c1-18(31)15-13-11-9-7-5-4-6-8-10-12-14-16-21(17-22(32)33)41-30-28(26(37)24(35)20(3)40-30)42-29-27(38)25(36)23(34)19(2)39-29/h18-21,23-31,34-38H,4-17H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1
InChIKeyRYTIKEDVGHOTEX-AKPHOZAOSA-N
XLogP1.98
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 51.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid?
The IUPAC name of (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid (CID 146682924) is (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid.
What is the SMILES notation for (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid?
The canonical SMILES for (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H](CCCCCCCCCCCCC[C@@H](C)O)CC(=O)O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid?
The InChIKey is RYTIKEDVGHOTEX-AKPHOZAOSA-N. The full InChI is InChI=1S/C30H56O12/c1-18(31)15-13-11-9-7-5-4-6-8-10-12-14-16-21(17-22(32)33)41-30-28(26(37)24(35)20(3)40-30)42-29-27(38)25(36)23(34)19(2)39-29/h18-21,23-31,34-38H,4-17H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1.
What are the key properties of (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid?
(3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid has a molecular weight of 608.77 g/mol, XLogP of 1.98, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid is sourced from PubChem (CID 146682924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).