(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid

C20H37NO4 — CID 162955909

IUPAC(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
SMILESC[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21
InChIInChI=1S/C20H37NO4/c1-15-19(23)10-9-17-13-16(11-12-21(15)17)7-5-3-2-4-6-8-18(22)14-20(24)25/h15-19,22-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17-,18+,19+/m0/s1
InChIKeyBNVBPCHYPWGIAO-ZWJWXYIHSA-N
MW355.52 g/mol
LogP3.18
Rot. Bonds10

About (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid

(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid (PubChem CID 162955909) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid.

Molecular Properties

Compound Name(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
PubChem CID162955909
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
SMILESC[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21
InChIInChI=1S/C20H37NO4/c1-15-19(23)10-9-17-13-16(11-12-21(15)17)7-5-3-2-4-6-8-18(22)14-20(24)25/h15-19,22-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17-,18+,19+/m0/s1
InChIKeyBNVBPCHYPWGIAO-ZWJWXYIHSA-N
XLogP3.18
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
The IUPAC name of (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid (CID 162955909) is (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid.
What is the SMILES notation for (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
The canonical SMILES for (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid is C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21.
What is the InChIKey of (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
The InChIKey is BNVBPCHYPWGIAO-ZWJWXYIHSA-N. The full InChI is InChI=1S/C20H37NO4/c1-15-19(23)10-9-17-13-16(11-12-21(15)17)7-5-3-2-4-6-8-18(22)14-20(24)25/h15-19,22-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17-,18+,19+/m0/s1.
What are the key properties of (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid has a molecular weight of 355.52 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid is sourced from PubChem (CID 162955909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).