CID 159951518

C43H64OPSe — CID 159951518

IUPAC—
SMILES[H][Se]=P(c1ccccc1)(c1ccccc1)C(C)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C43H64OPSe/c1-31(2)14-13-15-32(3)39-22-23-40-38-21-20-34-30-35(24-27-42(34,5)41(38)25-28-43(39,40)6)44-29-26-33(4)45(46,36-16-9-7-10-17-36)37-18-11-8-12-19-37/h7-12,16-20,31-33,35,38-41,46H,13-15,21-30H2,1-6H3/t32?,33?,35-,38-,39?,40-,41-,42-,43+/m0/s1
InChIKeyOPZQMNOXHFYDBG-LZKHXRJWSA-N
MW706.92 g/mol
LogP10.68
Rot. Bonds12

About CID 159951518

CID 159951518 (PubChem CID 159951518) has the molecular formula C43H64OPSe and a molecular weight of 706.92 g/mol.

Molecular Properties

Compound NameCID 159951518
PubChem CID159951518
Molecular FormulaC43H64OPSe
Molecular Weight706.92 g/mol
Exact Mass707.39
IUPAC Name—
SMILES[H][Se]=P(c1ccccc1)(c1ccccc1)C(C)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C43H64OPSe/c1-31(2)14-13-15-32(3)39-22-23-40-38-21-20-34-30-35(24-27-42(34,5)41(38)25-28-43(39,40)6)44-29-26-33(4)45(46,36-16-9-7-10-17-36)37-18-11-8-12-19-37/h7-12,16-20,31-33,35,38-41,46H,13-15,21-30H2,1-6H3/t32?,33?,35-,38-,39?,40-,41-,42-,43+/m0/s1
InChIKeyOPZQMNOXHFYDBG-LZKHXRJWSA-N
XLogP10.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

[3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphinothioylpropyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 137384281
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 99574416
2-[[(3S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol
CID 148672356
CID 123650705
CID 123650705
2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine
CID 123838095
[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphanylpropyl]-diphenylphosphane
CID 121360536
[3-[[(3S,8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-diphenylphosphanylpropyl]-diphenylphosphane
CID 166876616
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99573198
4-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol
CID 70876511
8-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 67956785

Frequently Asked Questions

What is the IUPAC name of CID 159951518?
The IUPAC name of CID 159951518 (CID 159951518) is not available.
What is the SMILES notation for CID 159951518?
The canonical SMILES for CID 159951518 is [H][Se]=P(c1ccccc1)(c1ccccc1)C(C)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)CCCC(C)C)CC[C@@H]32)C1.
What is the InChIKey of CID 159951518?
The InChIKey is OPZQMNOXHFYDBG-LZKHXRJWSA-N. The full InChI is InChI=1S/C43H64OPSe/c1-31(2)14-13-15-32(3)39-22-23-40-38-21-20-34-30-35(24-27-42(34,5)41(38)25-28-43(39,40)6)44-29-26-33(4)45(46,36-16-9-7-10-17-36)37-18-11-8-12-19-37/h7-12,16-20,31-33,35,38-41,46H,13-15,21-30H2,1-6H3/t32?,33?,35-,38-,39?,40-,41-,42-,43+/m0/s1.
What are the key properties of CID 159951518?
CID 159951518 has a molecular weight of 706.92 g/mol, XLogP of 10.68, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159951518 is sourced from PubChem (CID 159951518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).