[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate

C41H80O8 — CID 10439725

IUPAC[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate
SMILESCCCCCCC(C)CCCCCCCCCOC[C@@H](COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O8/c1-5-6-7-22-27-34(4)28-23-18-14-12-16-20-25-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-24-19-15-11-9-8-10-13-17-21-26-33(2)3/h33-35,37-41,43-46H,5-32H2,1-4H3/t34?,35-,37+,38+,39-,40-/m0/s1
InChIKeyDPGGHWKQIMRSAT-WUNDXSHJSA-N
MW701.08 g/mol
LogP8.82
Rot. Bonds34

About [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate

[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate (PubChem CID 10439725) has the molecular formula C41H80O8 and a molecular weight of 701.08 g/mol. Its IUPAC name is [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate
PubChem CID10439725
Molecular FormulaC41H80O8
Molecular Weight701.08 g/mol
Exact Mass700.59
IUPAC Name[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate
SMILESCCCCCCC(C)CCCCCCCCCOC[C@@H](COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H80O8/c1-5-6-7-22-27-34(4)28-23-18-14-12-16-20-25-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-24-19-15-11-9-8-10-13-17-21-26-33(2)3/h33-35,37-41,43-46H,5-32H2,1-4H3/t34?,35-,37+,38+,39-,40-/m0/s1
InChIKeyDPGGHWKQIMRSAT-WUNDXSHJSA-N
XLogP8.82
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.08
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate with MolForge

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Related Compounds

[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate
CID 162954820
[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate
CID 163042708
[(2R)-1-[(7R)-7-methylpentadecoxy]-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] pentadecanoate
CID 162914369
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
CID 162889539
[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate
CID 10963508
[(2R)-3-(16-methylheptadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131816271
[(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131812809
[(2S)-2-(11-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] octadecanoate
CID 131809560
[(2R)-1-(10-methylundecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltricosanoate
CID 131804616
[(2S)-2-heptadecanoyloxy-3-pentadecanoyloxypropyl] 17-methyloctadecanoate
CID 131810422

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate?
The IUPAC name of [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate (CID 10439725) is [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate.
What is the SMILES notation for [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate?
The canonical SMILES for [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate is CCCCCCC(C)CCCCCCCCCOC[C@@H](COC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate?
The InChIKey is DPGGHWKQIMRSAT-WUNDXSHJSA-N. The full InChI is InChI=1S/C41H80O8/c1-5-6-7-22-27-34(4)28-23-18-14-12-16-20-25-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-24-19-15-11-9-8-10-13-17-21-26-33(2)3/h33-35,37-41,43-46H,5-32H2,1-4H3/t34?,35-,37+,38+,39-,40-/m0/s1.
What are the key properties of [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate?
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate has a molecular weight of 701.08 g/mol, XLogP of 8.82, 34 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 10439725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).