N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide

C42H79NO19 — CID 148931588

IUPACN-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)NC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C42H79NO19/c1-3-5-7-9-11-13-15-17-25(18-16-14-12-10-8-6-4-2)38(56)43-42(22-57-39-35(53)32(50)29(47)26(19-44)60-39,23-58-40-36(54)33(51)30(48)27(20-45)61-40)24-59-41-37(55)34(52)31(49)28(21-46)62-41/h25-37,39-41,44-55H,3-24H2,1-2H3,(H,43,56)/t26?,27?,28?,29-,30-,31-,32+,33+,34+,35?,36?,37?,39-,40-,41-,42?/m1/s1
InChIKeyPMAZTEDKBRNNAS-HMXLCFQLSA-N
MW902.08 g/mol
LogP-1.81
Rot. Bonds30

About N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide

N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide (PubChem CID 148931588) has the molecular formula C42H79NO19 and a molecular weight of 902.08 g/mol. Its IUPAC name is N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide.

Molecular Properties

Compound NameN-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide
PubChem CID148931588
Molecular FormulaC42H79NO19
Molecular Weight902.08 g/mol
Exact Mass901.52
IUPAC NameN-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)NC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C42H79NO19/c1-3-5-7-9-11-13-15-17-25(18-16-14-12-10-8-6-4-2)38(56)43-42(22-57-39-35(53)32(50)29(47)26(19-44)60-39,23-58-40-36(54)33(51)30(48)27(20-45)61-40)24-59-41-37(55)34(52)31(49)28(21-46)62-41/h25-37,39-41,44-55H,3-24H2,1-2H3,(H,43,56)/t26?,27?,28?,29-,30-,31-,32+,33+,34+,35?,36?,37?,39-,40-,41-,42?/m1/s1
InChIKeyPMAZTEDKBRNNAS-HMXLCFQLSA-N
XLogP-1.81
TPSA327.24 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.08
LogP ≤ 5-1.81
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octyldodecoxy)oxane-3,4,5-triol
CID 11856724
[2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate
CID 102067456
2-tridecyl-N-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078644
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide?
The IUPAC name of N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide (CID 148931588) is N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide.
What is the SMILES notation for N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide?
The canonical SMILES for N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide is CCCCCCCCCC(CCCCCCCCC)C(=O)NC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide?
The InChIKey is PMAZTEDKBRNNAS-HMXLCFQLSA-N. The full InChI is InChI=1S/C42H79NO19/c1-3-5-7-9-11-13-15-17-25(18-16-14-12-10-8-6-4-2)38(56)43-42(22-57-39-35(53)32(50)29(47)26(19-44)60-39,23-58-40-36(54)33(51)30(48)27(20-45)61-40)24-59-41-37(55)34(52)31(49)28(21-46)62-41/h25-37,39-41,44-55H,3-24H2,1-2H3,(H,43,56)/t26?,27?,28?,29-,30-,31-,32+,33+,34+,35?,36?,37?,39-,40-,41-,42?/m1/s1.
What are the key properties of N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide?
N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide has a molecular weight of 902.08 g/mol, XLogP of -1.81, 30 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide is sourced from PubChem (CID 148931588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).