(3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid

C29H42FNO6 — CID 141415148

IUPAC(3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1CCCC2CC[C@H](C)C(CC[C@H](C[C@H](F)CC(=O)O)OC(=O)c3cccnc3)C21
InChIInChI=1S/C29H42FNO6/c1-4-18(2)28(34)37-25-9-5-7-20-11-10-19(3)24(27(20)25)13-12-23(15-22(30)16-26(32)33)36-29(35)21-8-6-14-31-17-21/h6,8,14,17-20,22-25,27H,4-5,7,9-13,15-16H2,1-3H3,(H,32,33)/t18-,19-,20?,22-,23+,24?,25-,27?/m0/s1
InChIKeyFTIGWBCXCHTKOR-JVIXVPMYSA-N
MW519.65 g/mol
LogP6.01
Rot. Bonds12

About (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid

(3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid (PubChem CID 141415148) has the molecular formula C29H42FNO6 and a molecular weight of 519.65 g/mol. Its IUPAC name is (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid
PubChem CID141415148
Molecular FormulaC29H42FNO6
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Name(3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1CCCC2CC[C@H](C)C(CC[C@H](C[C@H](F)CC(=O)O)OC(=O)c3cccnc3)C21
InChIInChI=1S/C29H42FNO6/c1-4-18(2)28(34)37-25-9-5-7-20-11-10-19(3)24(27(20)25)13-12-23(15-22(30)16-26(32)33)36-29(35)21-8-6-14-31-17-21/h6,8,14,17-20,22-25,27H,4-5,7,9-13,15-16H2,1-3H3,(H,32,33)/t18-,19-,20?,22-,23+,24?,25-,27?/m0/s1
InChIKeyFTIGWBCXCHTKOR-JVIXVPMYSA-N
XLogP6.01
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid?
The IUPAC name of (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid (CID 141415148) is (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid.
What is the SMILES notation for (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid?
The canonical SMILES for (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid is CC[C@H](C)C(=O)O[C@H]1CCCC2CC[C@H](C)C(CC[C@H](C[C@H](F)CC(=O)O)OC(=O)c3cccnc3)C21.
What is the InChIKey of (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid?
The InChIKey is FTIGWBCXCHTKOR-JVIXVPMYSA-N. The full InChI is InChI=1S/C29H42FNO6/c1-4-18(2)28(34)37-25-9-5-7-20-11-10-19(3)24(27(20)25)13-12-23(15-22(30)16-26(32)33)36-29(35)21-8-6-14-31-17-21/h6,8,14,17-20,22-25,27H,4-5,7,9-13,15-16H2,1-3H3,(H,32,33)/t18-,19-,20?,22-,23+,24?,25-,27?/m0/s1.
What are the key properties of (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid?
(3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid has a molecular weight of 519.65 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-fluoro-7-[(1S,2S,8S)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-5-(pyridine-3-carbonyloxy)heptanoic acid is sourced from PubChem (CID 141415148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).