(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]-2-tert-butyl-3,5-dihydroxyheptanoic acid

C27H44O7 — CID 144664511

IUPAC(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]-2-tert-butyl-3,5-dihydroxyheptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)C(C(=O)O)C(C)(C)C)[C@H]21
InChIInChI=1S/C27H44O7/c1-7-15(2)26(33)34-22-14-19(29)12-17-9-8-16(3)20(23(17)22)11-10-18(28)13-21(30)24(25(31)32)27(4,5)6/h8-9,12,15-16,18-24,28-30H,7,10-11,13-14H2,1-6H3,(H,31,32)/t15-,16-,18+,19+,20-,21+,22-,23-,24?/m0/s1
InChIKeyISJIMBRTYDEZAA-FWBQRXMNSA-N
MW480.64 g/mol
LogP3.71
Rot. Bonds10

About (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid

(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]-2-tert-butyl-3,5-dihydroxyheptanoic acid (PubChem CID 144664511) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(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]-2-tert-butyl-3,5-dihydroxyheptanoic acid
PubChem CID144664511
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name(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]-2-tert-butyl-3,5-dihydroxyheptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)C(C(=O)O)C(C)(C)C)[C@H]21
InChIInChI=1S/C27H44O7/c1-7-15(2)26(33)34-22-14-19(29)12-17-9-8-16(3)20(23(17)22)11-10-18(28)13-21(30)24(25(31)32)27(4,5)6/h8-9,12,15-16,18-24,28-30H,7,10-11,13-14H2,1-6H3,(H,31,32)/t15-,16-,18+,19+,20-,21+,22-,23-,24?/m0/s1
InChIKeyISJIMBRTYDEZAA-FWBQRXMNSA-N
XLogP3.71
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid with MolForge

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Related Compounds

[(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
(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
5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
CID 58819836
(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;guanidine
CID 42629424
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)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2,3-dihydroxyheptanoic acid
CID 69249102
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[(5S)-3-hydroxy-7-oxo-5-phosphanyldecyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 90334965
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-(hydroxymethyl)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-2-methylheptanoic acid
CID 70255117
3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid
CID 70884184

Frequently Asked Questions

What is the IUPAC name of (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid?
The IUPAC name of (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid (CID 144664511) is (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid is CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)C(C(=O)O)C(C)(C)C)[C@H]21.
What is the InChIKey of (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid?
The InChIKey is ISJIMBRTYDEZAA-FWBQRXMNSA-N. The full InChI is InChI=1S/C27H44O7/c1-7-15(2)26(33)34-22-14-19(29)12-17-9-8-16(3)20(23(17)22)11-10-18(28)13-21(30)24(25(31)32)27(4,5)6/h8-9,12,15-16,18-24,28-30H,7,10-11,13-14H2,1-6H3,(H,31,32)/t15-,16-,18+,19+,20-,21+,22-,23-,24?/m0/s1.
What are the key properties of (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid?
(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]-2-tert-butyl-3,5-dihydroxyheptanoic acid has a molecular weight of 480.64 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-2-tert-butyl-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 144664511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).