(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-dihydroxyheptanoic acid

C23H40O6 — CID 44584379

IUPAC(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-dihydroxyheptanoic acid
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
InChIInChI=1S/C23H40O6/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)/t14-,15-,16+,17+,18+,19-,20-,22-/m0/s1
InChIKeyCHWCXTAKZKUCIZ-CGDGMRKMSA-N
MW412.57 g/mol
LogP3.77
Rot. Bonds10

About (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-dihydroxyheptanoic acid

(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-dihydroxyheptanoic acid (PubChem CID 44584379) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (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-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(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-dihydroxyheptanoic acid
PubChem CID44584379
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(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-dihydroxyheptanoic acid
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
InChIInChI=1S/C23H40O6/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)/t14-,15-,16+,17+,18+,19-,20-,22-/m0/s1
InChIKeyCHWCXTAKZKUCIZ-CGDGMRKMSA-N
XLogP3.77
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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-dihydroxyheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-dihydroxyheptanoic acid?
The IUPAC name of (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-dihydroxyheptanoic acid (CID 44584379) is (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-dihydroxyheptanoic acid.
What is the SMILES notation for (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-dihydroxyheptanoic acid?
The canonical SMILES for (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-dihydroxyheptanoic acid 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.
What is the InChIKey of (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-dihydroxyheptanoic acid?
The InChIKey is CHWCXTAKZKUCIZ-CGDGMRKMSA-N. The full InChI is InChI=1S/C23H40O6/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)/t14-,15-,16+,17+,18+,19-,20-,22-/m0/s1.
What are the key properties of (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-dihydroxyheptanoic acid?
(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-dihydroxyheptanoic acid has a molecular weight of 412.57 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-dihydroxyheptanoic acid is sourced from PubChem (CID 44584379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).