CID 131882787

C124H226CaO16P2 — CID 131882787

IUPAC—
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)OC(=O)CCCCCCCCCCCCCCC.[Ca]
InChIInChI=1S/2C62H113O8P.Ca/c2*1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-59(63)67-48-54(69-60(64)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-68-71(65,66)70-53-43-45-61(6)52(47-53)39-40-55-57-42-41-56(51(5)36-34-35-50(3)4)62(57,7)46-44-58(55)61;/h2*39,50-51,53-58H,8-38,40-49H2,1-7H3,(H,65,66);/t2*51-,53+,54-,55+,56-,57+,58+,61+,62-;/m11./s1
InChIKeyLBJPXVZJCQJTKY-VNORMONTSA-N
MW2075.18 g/mol
LogP37.51
Rot. Bonds82

About CID 131882787

CID 131882787 (PubChem CID 131882787) has the molecular formula C124H226CaO16P2 and a molecular weight of 2075.18 g/mol.

Molecular Properties

Compound NameCID 131882787
PubChem CID131882787
Molecular FormulaC124H226CaO16P2
Molecular Weight2075.18 g/mol
Exact Mass2073.60
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)OC(=O)CCCCCCCCCCCCCCC.[Ca]
InChIInChI=1S/2C62H113O8P.Ca/c2*1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-59(63)67-48-54(69-60(64)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-68-71(65,66)70-53-43-45-61(6)52(47-53)39-40-55-57-42-41-56(51(5)36-34-35-50(3)4)62(57,7)46-44-58(55)61;/h2*39,50-51,53-58H,8-38,40-49H2,1-7H3,(H,65,66);/t2*51-,53+,54-,55+,56-,57+,58+,61+,62-;/m11./s1
InChIKeyLBJPXVZJCQJTKY-VNORMONTSA-N
XLogP37.51
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds82
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.18
LogP ≤ 537.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-amino-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]propyl] hexadecanoate
CID 70130238
[(2S)-2-[[(3S,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]oxycarbonyloxy]-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 25222958
[(2S)-2-[[(3S,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]oxycarbonyloxy]-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 25222956
[(3R,8S,9S,10S,13S,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] hexanoate
CID 56846365
[(3S,8R,9R,10R,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] tetradecanoate
CID 124897774
[(3S,8S,9S,10R,13R,14S,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] heptanoate
CID 124914467
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 124919231
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 99565405
[(3S,8S,10R,13R)-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] phosphono hydrogen phosphate
CID 11969878
2-[[(2S)-3-carboxy-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]-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87355231
[(3S,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] 2-octyldodecanoate
CID 70467780
4-O-[(8S,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] 1-O-(2-hydroxyhexyl) butanedioate
CID 71159469

Frequently Asked Questions

What is the IUPAC name of CID 131882787?
The IUPAC name of CID 131882787 (CID 131882787) is not available.
What is the SMILES notation for CID 131882787?
The canonical SMILES for CID 131882787 is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)OC(=O)CCCCCCCCCCCCCCC.[Ca].
What is the InChIKey of CID 131882787?
The InChIKey is LBJPXVZJCQJTKY-VNORMONTSA-N. The full InChI is InChI=1S/2C62H113O8P.Ca/c2*1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-59(63)67-48-54(69-60(64)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-68-71(65,66)70-53-43-45-61(6)52(47-53)39-40-55-57-42-41-56(51(5)36-34-35-50(3)4)62(57,7)46-44-58(55)61;/h2*39,50-51,53-58H,8-38,40-49H2,1-7H3,(H,65,66);/t2*51-,53+,54-,55+,56-,57+,58+,61+,62-;/m11./s1.
What are the key properties of CID 131882787?
CID 131882787 has a molecular weight of 2075.18 g/mol, XLogP of 37.51, 82 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131882787 is sourced from PubChem (CID 131882787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).