[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate

C61H102O20 — CID 163115182

IUPAC[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C61H102O20/c1-11-13-15-17-19-20-21-22-23-24-25-26-30-34-38-50(69)71-40-49-52(80-51(70)39-35-31-27-29-33-37-41(3)36-32-28-18-16-14-12-2)53(72-42(4)62)60(78-48(10)68)61(79-49)81-59-57(76-46(8)66)55(74-44(6)64)54(73-43(5)63)56(75-45(7)65)58(59)77-47(9)67/h41,49,52-61H,11-40H2,1-10H3/t41?,49-,52-,53+,54?,55-,56+,57+,58-,59?,60+,61-/m1/s1
InChIKeyXBRZUTWSABGCMR-ZVBNIXSRSA-N
MW1155.47 g/mol
LogP11.08
Rot. Bonds42

About [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate (PubChem CID 163115182) has the molecular formula C61H102O20 and a molecular weight of 1155.47 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate
PubChem CID163115182
Molecular FormulaC61H102O20
Molecular Weight1155.47 g/mol
Exact Mass1154.70
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C61H102O20/c1-11-13-15-17-19-20-21-22-23-24-25-26-30-34-38-50(69)71-40-49-52(80-51(70)39-35-31-27-29-33-37-41(3)36-32-28-18-16-14-12-2)53(72-42(4)62)60(78-48(10)68)61(79-49)81-59-57(76-46(8)66)55(74-44(6)64)54(73-43(5)63)56(75-45(7)65)58(59)77-47(9)67/h41,49,52-61H,11-40H2,1-10H3/t41?,49-,52-,53+,54?,55-,56+,57+,58-,59?,60+,61-/m1/s1
InChIKeyXBRZUTWSABGCMR-ZVBNIXSRSA-N
XLogP11.08
TPSA255.16 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.47
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate with MolForge

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Related Compounds

[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
CID 15922919
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
methyl (11S)-11-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexadecanoate
CID 14778567
[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
CID 177439340

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate (CID 163115182) is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2[C@@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCC(C)CCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate?
The InChIKey is XBRZUTWSABGCMR-ZVBNIXSRSA-N. The full InChI is InChI=1S/C61H102O20/c1-11-13-15-17-19-20-21-22-23-24-25-26-30-34-38-50(69)71-40-49-52(80-51(70)39-35-31-27-29-33-37-41(3)36-32-28-18-16-14-12-2)53(72-42(4)62)60(78-48(10)68)61(79-49)81-59-57(76-46(8)66)55(74-44(6)64)54(73-43(5)63)56(75-45(7)65)58(59)77-47(9)67/h41,49,52-61H,11-40H2,1-10H3/t41?,49-,52-,53+,54?,55-,56+,57+,58-,59?,60+,61-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate?
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate has a molecular weight of 1155.47 g/mol, XLogP of 11.08, 42 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate is sourced from PubChem (CID 163115182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).