[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate

C40H78O8 — CID 10963508

IUPAC[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate
SMILESCCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C40H78O8/c1-5-7-8-20-26-33(4)27-22-17-13-11-15-19-24-29-46-30-34(41)31-47-39-37(44)36(43)38(45)40(39)48-35(42)28-23-18-14-10-9-12-16-21-25-32(3)6-2/h32-34,36-41,43-45H,5-31H2,1-4H3/t32?,33?,34-,36-,37-,38+,39+,40-/m0/s1
InChIKeyUKFFDJFVYKUJIR-LKUSOHEJSA-N
MW687.06 g/mol
LogP8.43
Rot. Bonds33

About [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate

[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate (PubChem CID 10963508) has the molecular formula C40H78O8 and a molecular weight of 687.06 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate
PubChem CID10963508
Molecular FormulaC40H78O8
Molecular Weight687.06 g/mol
Exact Mass686.57
IUPAC Name[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate
SMILESCCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C40H78O8/c1-5-7-8-20-26-33(4)27-22-17-13-11-15-19-24-29-46-30-34(41)31-47-39-37(44)36(43)38(45)40(39)48-35(42)28-23-18-14-10-9-12-16-21-25-32(3)6-2/h32-34,36-41,43-45H,5-31H2,1-4H3/t32?,33?,34-,36-,37-,38+,39+,40-/m0/s1
InChIKeyUKFFDJFVYKUJIR-LKUSOHEJSA-N
XLogP8.43
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.06
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
CID 162889539
[(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
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate
CID 10439725
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
CID 131799494
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
CID 131800330
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate?
The IUPAC name of [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate (CID 10963508) is [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate?
The canonical SMILES for [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate is CCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate?
The InChIKey is UKFFDJFVYKUJIR-LKUSOHEJSA-N. The full InChI is InChI=1S/C40H78O8/c1-5-7-8-20-26-33(4)27-22-17-13-11-15-19-24-29-46-30-34(41)31-47-39-37(44)36(43)38(45)40(39)48-35(42)28-23-18-14-10-9-12-16-21-25-32(3)6-2/h32-34,36-41,43-45H,5-31H2,1-4H3/t32?,33?,34-,36-,37-,38+,39+,40-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate?
[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate has a molecular weight of 687.06 g/mol, XLogP of 8.43, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate is sourced from PubChem (CID 10963508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).