(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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid

C29H39NO8 — CID 57143881

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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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](CC(=O)O)OC(=O)c3cccnc3)[C@H]21
InChIInChI=1S/C29H39NO8/c1-4-17(2)28(35)38-25-14-22(32)12-19-8-7-18(3)24(27(19)25)10-9-21(31)13-23(15-26(33)34)37-29(36)20-6-5-11-30-16-20/h5-8,11-12,16-18,21-25,27,31-32H,4,9-10,13-15H2,1-3H3,(H,33,34)/t17-,18-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyKWBPJUVQYVDXKH-NFDLRUIHSA-N
MW529.63 g/mol
LogP3.70
Rot. Bonds12

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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid (PubChem CID 57143881) has the molecular formula C29H39NO8 and a molecular weight of 529.63 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid
PubChem CID57143881
Molecular FormulaC29H39NO8
Molecular Weight529.63 g/mol
Exact Mass529.27
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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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](CC(=O)O)OC(=O)c3cccnc3)[C@H]21
InChIInChI=1S/C29H39NO8/c1-4-17(2)28(35)38-25-14-22(32)12-19-8-7-18(3)24(27(19)25)10-9-21(31)13-23(15-26(33)34)37-29(36)20-6-5-11-30-16-20/h5-8,11-12,16-18,21-25,27,31-32H,4,9-10,13-15H2,1-3H3,(H,33,34)/t17-,18-,21+,22+,23+,24-,25-,27-/m0/s1
InChIKeyKWBPJUVQYVDXKH-NFDLRUIHSA-N
XLogP3.70
TPSA143.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid with MolForge

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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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid (CID 57143881) 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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](CC(=O)O)OC(=O)c3cccnc3)[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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid?
The InChIKey is KWBPJUVQYVDXKH-NFDLRUIHSA-N. The full InChI is InChI=1S/C29H39NO8/c1-4-17(2)28(35)38-25-14-22(32)12-19-8-7-18(3)24(27(19)25)10-9-21(31)13-23(15-26(33)34)37-29(36)20-6-5-11-30-16-20/h5-8,11-12,16-18,21-25,27,31-32H,4,9-10,13-15H2,1-3H3,(H,33,34)/t17-,18-,21+,22+,23+,24-,25-,27-/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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid has a molecular weight of 529.63 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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]-5-hydroxy-3-(pyridine-3-carbonyloxy)heptanoic acid is sourced from PubChem (CID 57143881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).