[(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

C26H43O5P — CID 90334965

IUPAC[(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
SMILESCCCC(=O)C[C@@H](P)CC(O)CC[C@@H]1[C@@H]2C(=C[C@@H](O)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C26H43O5P/c1-5-7-19(27)13-22(32)14-20(28)10-11-23-17(4)8-9-18-12-21(29)15-24(25(18)23)31-26(30)16(3)6-2/h8-9,12,16-17,20-25,28-29H,5-7,10-11,13-15,32H2,1-4H3/t16-,17-,20?,21+,22+,23-,24-,25-/m0/s1
InChIKeyJEGNUBSQKIBTAE-HKPHAZJQSA-N
MW466.60 g/mol
LogP4.61
Rot. Bonds12

About [(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

[(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 (PubChem CID 90334965) has the molecular formula C26H43O5P and a molecular weight of 466.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90334965
Molecular FormulaC26H43O5P
Molecular Weight466.60 g/mol
Exact Mass466.28
IUPAC Name[(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
SMILESCCCC(=O)C[C@@H](P)CC(O)CC[C@@H]1[C@@H]2C(=C[C@@H](O)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C26H43O5P/c1-5-7-19(27)13-22(32)14-20(28)10-11-23-17(4)8-9-18-12-21(29)15-24(25(18)23)31-26(30)16(3)6-2/h8-9,12,16-17,20-25,28-29H,5-7,10-11,13-15,32H2,1-4H3/t16-,17-,20?,21+,22+,23-,24-,25-/m0/s1
InChIKeyJEGNUBSQKIBTAE-HKPHAZJQSA-N
XLogP4.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)C[C@@H](P)CC(O)CC[C@@H]1[C@@H]2C(=C[C@@H](O)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is JEGNUBSQKIBTAE-HKPHAZJQSA-N. The full InChI is InChI=1S/C26H43O5P/c1-5-7-19(27)13-22(32)14-20(28)10-11-23-17(4)8-9-18-12-21(29)15-24(25(18)23)31-26(30)16(3)6-2/h8-9,12,16-17,20-25,28-29H,5-7,10-11,13-15,32H2,1-4H3/t16-,17-,20?,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 466.60 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90334965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).