sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C23H39NaO6 — CID 44584378

IUPACsodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC[C@@H]2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C23H40O6.Na/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27;/h14-20,22,24-25H,4-13H2,1-3H3,(H,26,27);/q;+1/p-1/t14-,15-,16+,17+,18+,19-,20-,22-;/m0./s1
InChIKeyRSXRZROWEFGVEV-HLPJPEJQSA-M
MW434.55 g/mol
LogP-0.56
Rot. Bonds10

About sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 44584378) has the molecular formula C23H39NaO6 and a molecular weight of 434.55 g/mol. Its IUPAC name is sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID44584378
Molecular FormulaC23H39NaO6
Molecular Weight434.55 g/mol
Exact Mass434.26
IUPAC Namesodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESCC[C@H](C)C(=O)O[C@H]1CCC[C@@H]2CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIInChI=1S/C23H40O6.Na/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27;/h14-20,22,24-25H,4-13H2,1-3H3,(H,26,27);/q;+1/p-1/t14-,15-,16+,17+,18+,19-,20-,22-;/m0./s1
InChIKeyRSXRZROWEFGVEV-HLPJPEJQSA-M
XLogP-0.56
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Related Compounds

(3R,5R)-7-[(1S,2S,3R,6S)-2-{[(2,2-dimethylbutanoyl)oxy]methyl}-6-methyl-3-propylcyclohexyl]-3,5-dihydroxyheptanoic acid
CID 15663484
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-4-oxo-decahydro-naphthalen-1-yl ester
CID 118718420
2,2-Dimethyl-butyric acid 4-hydroxy-8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester
CID 118718421
[(1S,3R,4R,4aR,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718423
2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-decahydro-naphthalen-1-yl ester
CID 118718430
[(1S,3S,4R,4aR,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718432
[(1S,3R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718433
L 647318
CID 137350
methyl (1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylate
CID 122189907
(1R,2R,4R,5R,10S,11R,15R,16S,19S,21R)-4,19-dihydroxy-1,2,8,8,16,20,20-heptamethyl-12-oxo-13-oxapentacyclo[13.8.0.02,11.05,10.016,21]tricosane-5-carboxylic acid
CID 122189910
(1R,2R,5R,6R,7R,11R,12S,17R,18R)-6-(2-carboxyethyl)-18-hydroxy-5-(2-hydroxypropan-2-yl)-1,2,6,14,14-pentamethyl-10-oxo-9-oxatetracyclo[9.8.0.02,7.012,17]nonadecane-17-carboxylic acid
CID 122189915
[(4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
CID 11059114

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 44584378) is sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is CC[C@H](C)C(=O)O[C@H]1CCC[C@@H]2CC[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,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is RSXRZROWEFGVEV-HLPJPEJQSA-M. The full InChI is InChI=1S/C23H40O6.Na/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27;/h14-20,22,24-25H,4-13H2,1-3H3,(H,26,27);/q;+1/p-1/t14-,15-,16+,17+,18+,19-,20-,22-;/m0./s1.
What are the key properties of sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 434.55 g/mol, XLogP of -0.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[(1S,2S,4aR,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 44584378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).