2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C50H88N2O13 — CID 118134953

IUPAC2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCC(=O)C(CCCCNC(=O)C(O)CC(O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)C(O)CO)NCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C50H88N2O13/c1-30(2)15-12-16-31(3)17-13-18-32(4)19-14-22-50(9)23-21-37-35(7)46(33(5)34(6)47(37)65-50)62-26-25-51-38(36(8)55)20-10-11-24-52-48(61)39(56)27-41(40(57)28-53)63-49-45(60)44(59)43(58)42(29-54)64-49/h30-32,38-45,49,51,53-54,56-60H,10-29H2,1-9H3,(H,52,61)/t31-,32-,38?,39?,40?,41?,42?,43+,44+,45?,49-,50-/m1/s1
InChIKeyXMNMDXXKICXNSW-GMFLDXBWSA-N
MW925.25 g/mol
LogP4.64
Rot. Bonds31

About 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 118134953) has the molecular formula C50H88N2O13 and a molecular weight of 925.25 g/mol. Its IUPAC name is 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
PubChem CID118134953
Molecular FormulaC50H88N2O13
Molecular Weight925.25 g/mol
Exact Mass924.63
IUPAC Name2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCC(=O)C(CCCCNC(=O)C(O)CC(O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)C(O)CO)NCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C50H88N2O13/c1-30(2)15-12-16-31(3)17-13-18-32(4)19-14-22-50(9)23-21-37-35(7)46(33(5)34(6)47(37)65-50)62-26-25-51-38(36(8)55)20-10-11-24-52-48(61)39(56)27-41(40(57)28-53)63-49-45(60)44(59)43(58)42(29-54)64-49/h30-32,38-45,49,51,53-54,56-60H,10-29H2,1-9H3,(H,52,61)/t31-,32-,38?,39?,40?,41?,42?,43+,44+,45?,49-,50-/m1/s1
InChIKeyXMNMDXXKICXNSW-GMFLDXBWSA-N
XLogP4.64
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.25
LogP ≤ 54.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The IUPAC name of 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 118134953) is 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.
What is the SMILES notation for 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The canonical SMILES for 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is CC(=O)C(CCCCNC(=O)C(O)CC(O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)C(O)CO)NCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The InChIKey is XMNMDXXKICXNSW-GMFLDXBWSA-N. The full InChI is InChI=1S/C50H88N2O13/c1-30(2)15-12-16-31(3)17-13-18-32(4)19-14-22-50(9)23-21-37-35(7)46(33(5)34(6)47(37)65-50)62-26-25-51-38(36(8)55)20-10-11-24-52-48(61)39(56)27-41(40(57)28-53)63-49-45(60)44(59)43(58)42(29-54)64-49/h30-32,38-45,49,51,53-54,56-60H,10-29H2,1-9H3,(H,52,61)/t31-,32-,38?,39?,40?,41?,42?,43+,44+,45?,49-,50-/m1/s1.
What are the key properties of 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 925.25 g/mol, XLogP of 4.64, 31 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trihydroxy-N-[6-oxo-5-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethylamino]heptyl]-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 118134953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).