CID 59116834

C29H50BO4P — CID 59116834

IUPAC—
SMILES[B]P(C)OC(C[C@@H]1C/C(=C\C)[C@H](OC(=O)CCCCC=C)[C@](C)(C(C)(C)/C=C/C(C)C)O1)C(C)C
InChIInChI=1S/C29H50BO4P/c1-11-13-14-15-16-26(31)32-27-23(12-2)19-24(20-25(22(5)6)34-35(10)30)33-29(27,9)28(7,8)18-17-21(3)4/h11-12,17-18,21-22,24-25,27H,1,13-16,19-20H2,2-10H3/b18-17+,23-12+/t24-,25?,27-,29+,35?/m0/s1
InChIKeyGHSNWMUEUBCXIM-HHJOZNLGSA-N
MW504.50 g/mol
LogP7.92
Rot. Bonds14

About CID 59116834

CID 59116834 (PubChem CID 59116834) has the molecular formula C29H50BO4P and a molecular weight of 504.50 g/mol.

Molecular Properties

Compound NameCID 59116834
PubChem CID59116834
Molecular FormulaC29H50BO4P
Molecular Weight504.50 g/mol
Exact Mass504.35
IUPAC Name—
SMILES[B]P(C)OC(C[C@@H]1C/C(=C\C)[C@H](OC(=O)CCCCC=C)[C@](C)(C(C)(C)/C=C/C(C)C)O1)C(C)C
InChIInChI=1S/C29H50BO4P/c1-11-13-14-15-16-26(31)32-27-23(12-2)19-24(20-25(22(5)6)34-35(10)30)33-29(27,9)28(7,8)18-17-21(3)4/h11-12,17-18,21-22,24-25,27H,1,13-16,19-20H2,2-10H3/b18-17+,23-12+/t24-,25?,27-,29+,35?/m0/s1
InChIKeyGHSNWMUEUBCXIM-HHJOZNLGSA-N
XLogP7.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 59116834 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4E,6S)-6-(2,3-dihydroxypropyl)-4-ethylidene-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 59116781
CID 59116808
CID 59116808
[(2S,3S)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] propanoate
CID 90928032
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
tert-butyl (Z)-8-methylnon-6-enoate
CID 133055756
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
CID 102412065
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 123883236
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893
CID 58932795
CID 58932795
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826

Frequently Asked Questions

What is the IUPAC name of CID 59116834?
The IUPAC name of CID 59116834 (CID 59116834) is not available.
What is the SMILES notation for CID 59116834?
The canonical SMILES for CID 59116834 is [B]P(C)OC(C[C@@H]1C/C(=C\C)[C@H](OC(=O)CCCCC=C)[C@](C)(C(C)(C)/C=C/C(C)C)O1)C(C)C.
What is the InChIKey of CID 59116834?
The InChIKey is GHSNWMUEUBCXIM-HHJOZNLGSA-N. The full InChI is InChI=1S/C29H50BO4P/c1-11-13-14-15-16-26(31)32-27-23(12-2)19-24(20-25(22(5)6)34-35(10)30)33-29(27,9)28(7,8)18-17-21(3)4/h11-12,17-18,21-22,24-25,27H,1,13-16,19-20H2,2-10H3/b18-17+,23-12+/t24-,25?,27-,29+,35?/m0/s1.
What are the key properties of CID 59116834?
CID 59116834 has a molecular weight of 504.50 g/mol, XLogP of 7.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59116834 is sourced from PubChem (CID 59116834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).