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

C24H37IO7 — CID 155447255

IUPACmethyl (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
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](C[C@@H](O)CC(=O)OC)OI)[C@H]21
InChIInChI=1S/C24H37IO7/c1-5-14(2)24(29)31-21-12-17(26)10-16-7-6-15(3)20(23(16)21)9-8-19(32-25)11-18(27)13-22(28)30-4/h6-7,10,14-15,17-21,23,26-27H,5,8-9,11-13H2,1-4H3/t14-,15-,17+,18+,19+,20-,21-,23-/m0/s1
InChIKeyQUTNKIOQJJJFPT-SJINMKGWSA-N
MW564.46 g/mol
LogP3.90
Rot. Bonds11

About 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

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 (PubChem CID 155447255) has the molecular formula C24H37IO7 and a molecular weight of 564.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID155447255
Molecular FormulaC24H37IO7
Molecular Weight564.46 g/mol
Exact Mass564.16
IUPAC Namemethyl (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
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](C[C@@H](O)CC(=O)OC)OI)[C@H]21
InChIInChI=1S/C24H37IO7/c1-5-14(2)24(29)31-21-12-17(26)10-16-7-6-15(3)20(23(16)21)9-8-19(32-25)11-18(27)13-22(28)30-4/h6-7,10,14-15,17-21,23,26-27H,5,8-9,11-13H2,1-4H3/t14-,15-,17+,18+,19+,20-,21-,23-/m0/s1
InChIKeyQUTNKIOQJJJFPT-SJINMKGWSA-N
XLogP3.90
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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Lovastatin Acid
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8-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
CID 4677798
Filipin
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ML-236B
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AB023
CID 6474366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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](C[C@@H](O)CC(=O)OC)OI)[C@H]21.
What is the InChIKey of 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?
The InChIKey is QUTNKIOQJJJFPT-SJINMKGWSA-N. The full InChI is InChI=1S/C24H37IO7/c1-5-14(2)24(29)31-21-12-17(26)10-16-7-6-15(3)20(23(16)21)9-8-19(32-25)11-18(27)13-22(28)30-4/h6-7,10,14-15,17-21,23,26-27H,5,8-9,11-13H2,1-4H3/t14-,15-,17+,18+,19+,20-,21-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 564.46 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155447255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).