CID 164935620

C24H38BNO8Y — CID 164935620

IUPAC—
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)O)[C@H]21.[H]/N=C(\[B])O.[Y]
InChIInChI=1S/C23H36O7.CH2BNO.Y/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;2-1(3)4;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);(H2,3,4);/t13-,14-,16+,17+,18+,19-,20-,22-;;/m0../s1
InChIKeyAVUALSPSOFORKN-HLQZVYNXSA-N
MW568.29 g/mol
LogP2.09
Rot. Bonds10

About CID 164935620

CID 164935620 (PubChem CID 164935620) has the molecular formula C24H38BNO8Y and a molecular weight of 568.29 g/mol.

Molecular Properties

Compound NameCID 164935620
PubChem CID164935620
Molecular FormulaC24H38BNO8Y
Molecular Weight568.29 g/mol
Exact Mass568.17
IUPAC Name—
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)O)[C@H]21.[H]/N=C(\[B])O.[Y]
InChIInChI=1S/C23H36O7.CH2BNO.Y/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;2-1(3)4;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);(H2,3,4);/t13-,14-,16+,17+,18+,19-,20-,22-;;/m0../s1
InChIKeyAVUALSPSOFORKN-HLQZVYNXSA-N
XLogP2.09
TPSA168.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.29
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 143811063
(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
(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;guanidine
CID 42629424
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
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
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)-8-[(3R,5S)-3,5-dihydroxyheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 71070941
3-hydroxy-7-[6-hydroxy-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-methoxyheptanoic acid
CID 70884184
(3S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58894373
sodium (3R,5R)-7-[(1R,2S,6S,8R,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 134774556
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;tris(hydroxymethyl)-methylazanium
CID 70357047
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-8-(2-butylhexanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67838926

Frequently Asked Questions

What is the IUPAC name of CID 164935620?
The IUPAC name of CID 164935620 (CID 164935620) is not available.
What is the SMILES notation for CID 164935620?
The canonical SMILES for CID 164935620 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)O)[C@H]21.[H]/N=C(\[B])O.[Y].
What is the InChIKey of CID 164935620?
The InChIKey is AVUALSPSOFORKN-HLQZVYNXSA-N. The full InChI is InChI=1S/C23H36O7.CH2BNO.Y/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;2-1(3)4;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);(H2,3,4);/t13-,14-,16+,17+,18+,19-,20-,22-;;/m0../s1.
What are the key properties of CID 164935620?
CID 164935620 has a molecular weight of 568.29 g/mol, XLogP of 2.09, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164935620 is sourced from PubChem (CID 164935620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).