CID 131844913

C52H92CaO20 — CID 131844913

IUPAC—
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca]
InChIInChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1
InChIKeyZMGDRGVOFFKXKJ-YJGQQKNPSA-N
MW1077.37 g/mol
LogP3.15
Rot. Bonds32

About CID 131844913

CID 131844913 (PubChem CID 131844913) has the molecular formula C52H92CaO20 and a molecular weight of 1077.37 g/mol.

Molecular Properties

Compound NameCID 131844913
PubChem CID131844913
Molecular FormulaC52H92CaO20
Molecular Weight1077.37 g/mol
Exact Mass1076.58
IUPAC Name—
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca]
InChIInChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1
InChIKeyZMGDRGVOFFKXKJ-YJGQQKNPSA-N
XLogP3.15
TPSA355.10 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.37
LogP ≤ 53.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-[(E)-4-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S,3R)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 129009896
9-[(E)-4-[(2S,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 130277704
9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 16760209
9-[4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynon-4-enoic acid
CID 171148501
sodium 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 23686051
methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 73176991
chloro 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 145077837
9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 87577345
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2R,3S)-3-sulfooxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 170454880
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 87744055
9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 13292875
9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 135391012

Frequently Asked Questions

What is the IUPAC name of CID 131844913?
The IUPAC name of CID 131844913 (CID 131844913) is not available.
What is the SMILES notation for CID 131844913?
The canonical SMILES for CID 131844913 is C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca].
What is the InChIKey of CID 131844913?
The InChIKey is ZMGDRGVOFFKXKJ-YJGQQKNPSA-N. The full InChI is InChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1.
What are the key properties of CID 131844913?
CID 131844913 has a molecular weight of 1077.37 g/mol, XLogP of 3.15, 32 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131844913 is sourced from PubChem (CID 131844913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).