sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C23H37NaO9 — CID 100997397

IUPACsodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C23H38O9.Na/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29;/h9,11-15,17-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29);/q;+1/p-1/t11-,12+,13+,14+,15-,17+,18-,19-,21+,22+;/m0./s1
InChIKeyOTLYYSVULBGQFJ-KFVMSNASSA-M
MW480.53 g/mol
LogP-3.72
Rot. Bonds10

About sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 100997397) has the molecular formula C23H37NaO9 and a molecular weight of 480.53 g/mol. Its IUPAC name is sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID100997397
Molecular FormulaC23H37NaO9
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Namesodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C23H38O9.Na/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29;/h9,11-15,17-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29);/q;+1/p-1/t11-,12+,13+,14+,15-,17+,18-,19-,21+,22+;/m0./s1
InChIKeyOTLYYSVULBGQFJ-KFVMSNASSA-M
XLogP-3.72
TPSA167.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 5-3.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Related Compounds

sodium (3R,5R)-7-[(1R,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 134774556
(3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 95198789
sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-(trideuteriomethyl)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 45359016
sodium;[(1S,6S,7R,8S,8aR)-8-(2-fluoroethyl)-6-hydroxy-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;(3R)-3,5-dihydroxypentanoate
CID 143811066
calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)
CID 71616829
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 143811063
(3R,5R)-7-[(1S,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 35028359
zinc (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 11705845
magnesium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 11683807
[(1S,3S,7S,8S)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 71070941
(3S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58894373
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 118240895

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 100997397) is sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H](O)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is OTLYYSVULBGQFJ-KFVMSNASSA-M. The full InChI is InChI=1S/C23H38O9.Na/c1-4-11(2)23(31)32-19-10-18(27)22(30)16-9-17(26)12(3)15(21(16)19)6-5-13(24)7-14(25)8-20(28)29;/h9,11-15,17-19,21-22,24-27,30H,4-8,10H2,1-3H3,(H,28,29);/q;+1/p-1/t11-,12+,13+,14+,15-,17+,18-,19-,21+,22+;/m0./s1.
What are the key properties of sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 480.53 g/mol, XLogP of -3.72, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[(1S,2R,3S,5R,6S,8S,8aR)-3,5,6-trihydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 100997397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).