CID 174032083

C30H44B2NO7P — CID 174032083

IUPAC—
SMILES[B]C([B])(C)CCCc1cc(O)c(C2C=C(C)CCC2C(=C)C)c(OP(=O)(NC(C)C(=O)OC(C)C)C(=O)OCC)c1
InChIInChI=1S/C30H44B2NO7P/c1-9-38-29(36)41(37,33-21(7)28(35)39-19(4)5)40-26-17-22(11-10-14-30(8,31)32)16-25(34)27(26)24-15-20(6)12-13-23(24)18(2)3/h15-17,19,21,23-24,34H,2,9-14H2,1,3-8H3,(H,33,37)
InChIKeyRRDXHAQSFIAKJD-UHFFFAOYSA-N
MW583.28 g/mol
LogP6.86
Rot. Bonds14

About CID 174032083

CID 174032083 (PubChem CID 174032083) has the molecular formula C30H44B2NO7P and a molecular weight of 583.28 g/mol.

Molecular Properties

Compound NameCID 174032083
PubChem CID174032083
Molecular FormulaC30H44B2NO7P
Molecular Weight583.28 g/mol
Exact Mass583.30
IUPAC Name—
SMILES[B]C([B])(C)CCCc1cc(O)c(C2C=C(C)CCC2C(=C)C)c(OP(=O)(NC(C)C(=O)OC(C)C)C(=O)OCC)c1
InChIInChI=1S/C30H44B2NO7P/c1-9-38-29(36)41(37,33-21(7)28(35)39-19(4)5)40-26-17-22(11-10-14-30(8,31)32)16-25(34)27(26)24-15-20(6)12-13-23(24)18(2)3/h15-17,19,21,23-24,34H,2,9-14H2,1,3-8H3,(H,33,37)
InChIKeyRRDXHAQSFIAKJD-UHFFFAOYSA-N
XLogP6.86
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.28
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoic acid
CID 166644595
benzyl (2S)-2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]propanoate
CID 166645610
2-[[ethoxycarbonyl-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]phosphoryl]amino]-2-methylpropanoic acid
CID 166644598
methyl (2R)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 164848710
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
3-(1,1-difluoro-2-methylpropan-2-yl)oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 135226560
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylphenyl] 2-ethoxy-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
CID 177092664
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(ethylamino)-2-[hydroxy(propan-2-yloxy)phosphoryl]oxyacetate
CID 177092779
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(oxomethylidene)carbamate
CID 155448166
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282

Frequently Asked Questions

What is the IUPAC name of CID 174032083?
The IUPAC name of CID 174032083 (CID 174032083) is not available.
What is the SMILES notation for CID 174032083?
The canonical SMILES for CID 174032083 is [B]C([B])(C)CCCc1cc(O)c(C2C=C(C)CCC2C(=C)C)c(OP(=O)(NC(C)C(=O)OC(C)C)C(=O)OCC)c1.
What is the InChIKey of CID 174032083?
The InChIKey is RRDXHAQSFIAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44B2NO7P/c1-9-38-29(36)41(37,33-21(7)28(35)39-19(4)5)40-26-17-22(11-10-14-30(8,31)32)16-25(34)27(26)24-15-20(6)12-13-23(24)18(2)3/h15-17,19,21,23-24,34H,2,9-14H2,1,3-8H3,(H,33,37).
What are the key properties of CID 174032083?
CID 174032083 has a molecular weight of 583.28 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174032083 is sourced from PubChem (CID 174032083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).