[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate

C68H118O19 — CID 140983739

IUPAC[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@]1(C(=O)CCCCCC)[C@@](O)(C(=O)CCCCCC)[C@](O)(C(=O)CCCCCC)[C@@](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)(C(=O)CCCCCC)O[C@]1(C(=O)CCCCCC)C(O)(C(=O)CCCCCC)C(=O)CCCCCC
InChIInChI=1S/C68H118O19/c1-9-17-25-33-41-52(71)63(81,53(72)42-34-26-18-10-2)66(56(75)45-37-29-21-13-5)67(57(76)46-38-30-22-14-6,85-59(78)48-40-32-24-16-8)64(82,54(73)43-35-27-19-11-3)65(83,55(74)44-36-28-20-12-4)68(87-66,58(77)47-39-31-23-15-7)86-62(50-70)61(80)60(79)51(49-69)84-62/h51,60-61,69-70,79-83H,9-50H2,1-8H3/t51-,60-,61+,62?,64-,65-,66-,67+,68-/m1/s1
InChIKeyXZQZNRKDPQZAIK-MBWBMKLESA-N
MW1239.67 g/mol
LogP10.49
Rot. Bonds53

About [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate

[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate (PubChem CID 140983739) has the molecular formula C68H118O19 and a molecular weight of 1239.67 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate
PubChem CID140983739
Molecular FormulaC68H118O19
Molecular Weight1239.67 g/mol
Exact Mass1238.83
IUPAC Name[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@]1(C(=O)CCCCCC)[C@@](O)(C(=O)CCCCCC)[C@](O)(C(=O)CCCCCC)[C@@](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)(C(=O)CCCCCC)O[C@]1(C(=O)CCCCCC)C(O)(C(=O)CCCCCC)C(=O)CCCCCC
InChIInChI=1S/C68H118O19/c1-9-17-25-33-41-52(71)63(81,53(72)42-34-26-18-10-2)66(56(75)45-37-29-21-13-5)67(57(76)46-38-30-22-14-6,85-59(78)48-40-32-24-16-8)64(82,54(73)43-35-27-19-11-3)65(83,55(74)44-36-28-20-12-4)68(87-66,58(77)47-39-31-23-15-7)86-62(50-70)61(80)60(79)51(49-69)84-62/h51,60-61,69-70,79-83H,9-50H2,1-8H3/t51-,60-,61+,62?,64-,65-,66-,67+,68-/m1/s1
InChIKeyXZQZNRKDPQZAIK-MBWBMKLESA-N
XLogP10.49
TPSA315.09 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds53
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001239.67
LogP ≤ 510.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate with MolForge

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Related Compounds

[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate
CID 140542140
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-tri(hexadecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hexadecanoate
CID 140542141
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate
CID 140579327
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
CID 91884747
[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
CID 71751287
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxolan-2-yl]methyl octanoate
CID 66838111
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(hexadecanoic acid);octadecanoic acid
CID 170841298

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate?
The IUPAC name of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate (CID 140983739) is [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate is CCCCCCC(=O)O[C@@]1(C(=O)CCCCCC)[C@@](O)(C(=O)CCCCCC)[C@](O)(C(=O)CCCCCC)[C@@](OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)(C(=O)CCCCCC)O[C@]1(C(=O)CCCCCC)C(O)(C(=O)CCCCCC)C(=O)CCCCCC.
What is the InChIKey of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate?
The InChIKey is XZQZNRKDPQZAIK-MBWBMKLESA-N. The full InChI is InChI=1S/C68H118O19/c1-9-17-25-33-41-52(71)63(81,53(72)42-34-26-18-10-2)66(56(75)45-37-29-21-13-5)67(57(76)46-38-30-22-14-6,85-59(78)48-40-32-24-16-8)64(82,54(73)43-35-27-19-11-3)65(83,55(74)44-36-28-20-12-4)68(87-66,58(77)47-39-31-23-15-7)86-62(50-70)61(80)60(79)51(49-69)84-62/h51,60-61,69-70,79-83H,9-50H2,1-8H3/t51-,60-,61+,62?,64-,65-,66-,67+,68-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate?
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate has a molecular weight of 1239.67 g/mol, XLogP of 10.49, 53 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate is sourced from PubChem (CID 140983739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).