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

C39H76O8 — CID 162954820

IUPAC[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COCCCCCCCCC[C@H](C)CCCCCC)COC1[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H76O8/c1-4-6-8-10-11-12-13-14-17-20-24-28-34(40)47-33(31-46-39-37(43)35(41)36(42)38(39)44)30-45-29-25-21-18-15-16-19-23-27-32(3)26-22-9-7-5-2/h32-33,35-39,41-44H,4-31H2,1-3H3/t32-,33+,35-,36+,37+,38-,39?/m1/s1
InChIKeyPGCYPCREUIJSEF-QWWJUFNJSA-N
MW673.03 g/mol
LogP8.19
Rot. Bonds33

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

[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate (PubChem CID 162954820) has the molecular formula C39H76O8 and a molecular weight of 673.03 g/mol. Its IUPAC name is [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate
PubChem CID162954820
Molecular FormulaC39H76O8
Molecular Weight673.03 g/mol
Exact Mass672.55
IUPAC Name[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COCCCCCCCCC[C@H](C)CCCCCC)COC1[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H76O8/c1-4-6-8-10-11-12-13-14-17-20-24-28-34(40)47-33(31-46-39-37(43)35(41)36(42)38(39)44)30-45-29-25-21-18-15-16-19-23-27-32(3)26-22-9-7-5-2/h32-33,35-39,41-44H,4-31H2,1-3H3/t32-,33+,35-,36+,37+,38-,39?/m1/s1
InChIKeyPGCYPCREUIJSEF-QWWJUFNJSA-N
XLogP8.19
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[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
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
[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
CID 165202295
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate
CID 165315308
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
CID 165212689
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetracosoxypropan-2-yl] tridecanoate
CID 165217468
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate
CID 165229371

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate?
The IUPAC name of [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate (CID 162954820) is [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate?
The canonical SMILES for [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H](COCCCCCCCCC[C@H](C)CCCCCC)COC1[C@@H](O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate?
The InChIKey is PGCYPCREUIJSEF-QWWJUFNJSA-N. The full InChI is InChI=1S/C39H76O8/c1-4-6-8-10-11-12-13-14-17-20-24-28-34(40)47-33(31-46-39-37(43)35(41)36(42)38(39)44)30-45-29-25-21-18-15-16-19-23-27-32(3)26-22-9-7-5-2/h32-33,35-39,41-44H,4-31H2,1-3H3/t32-,33+,35-,36+,37+,38-,39?/m1/s1.
What are the key properties of [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate?
[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate has a molecular weight of 673.03 g/mol, XLogP of 8.19, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 162954820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).