4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate

C33H47NO9 — CID 172676475

IUPAC4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate
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)CC(=O)OCCCCOC(=O)c3cccnc3)C21
InChIInChI=1S/C33H47NO9/c1-4-21(2)32(39)43-29-18-26(36)16-23-10-9-22(3)28(31(23)29)12-11-25(35)17-27(37)19-30(38)41-14-5-6-15-42-33(40)24-8-7-13-34-20-24/h7-10,13,16,20-22,25-29,31,35-37H,4-6,11-12,14-15,17-19H2,1-3H3/t21-,22-,25+,26+,27+,28-,29-,31?/m0/s1
InChIKeyRQBBXHQUHRSKNZ-VEXCOISGSA-N
MW601.74 g/mol
LogP3.93
Rot. Bonds16

About 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate

4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate (PubChem CID 172676475) has the molecular formula C33H47NO9 and a molecular weight of 601.74 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate
PubChem CID172676475
Molecular FormulaC33H47NO9
Molecular Weight601.74 g/mol
Exact Mass601.33
IUPAC Name4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate
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)CC(=O)OCCCCOC(=O)c3cccnc3)C21
InChIInChI=1S/C33H47NO9/c1-4-21(2)32(39)43-29-18-26(36)16-23-10-9-22(3)28(31(23)29)12-11-25(35)17-27(37)19-30(38)41-14-5-6-15-42-33(40)24-8-7-13-34-20-24/h7-10,13,16,20-22,25-29,31,35-37H,4-6,11-12,14-15,17-19H2,1-3H3/t21-,22-,25+,26+,27+,28-,29-,31?/m0/s1
InChIKeyRQBBXHQUHRSKNZ-VEXCOISGSA-N
XLogP3.93
TPSA152.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.74
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate with MolForge

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Related Compounds

(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
3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate
CID 172676484
(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
[(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
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
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
5-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylheptanoic acid
CID 58819836
[(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
methyl (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-hydroxy-5-iodooxyheptanoate
CID 155447255
3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid
CID 70884184
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-8-methyl-7-oxononyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 118240895
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-phenoxypropanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67675607

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate?
The IUPAC name of 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate (CID 172676475) is 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate.
What is the SMILES notation for 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate?
The canonical SMILES for 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate 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)CC(=O)OCCCCOC(=O)c3cccnc3)C21.
What is the InChIKey of 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate?
The InChIKey is RQBBXHQUHRSKNZ-VEXCOISGSA-N. The full InChI is InChI=1S/C33H47NO9/c1-4-21(2)32(39)43-29-18-26(36)16-23-10-9-22(3)28(31(23)29)12-11-25(35)17-27(37)19-30(38)41-14-5-6-15-42-33(40)24-8-7-13-34-20-24/h7-10,13,16,20-22,25-29,31,35-37H,4-6,11-12,14-15,17-19H2,1-3H3/t21-,22-,25+,26+,27+,28-,29-,31?/m0/s1.
What are the key properties of 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate?
4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate has a molecular weight of 601.74 g/mol, XLogP of 3.93, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxybutyl pyridine-3-carboxylate is sourced from PubChem (CID 172676475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).