(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid

C34H62N2O14 — CID 135213289

IUPAC(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)NCCCCC(NC(C)(C)C)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H62N2O14/c1-5-6-7-8-9-10-11-12-13-16-19-47-32-25(41)23(39)26(28(50-32)31(45)46)48-33-24(40)21(37)22(38)27(49-33)29(42)35-18-15-14-17-20(30(43)44)36-34(2,3)4/h20-28,32-33,36-41H,5-19H2,1-4H3,(H,35,42)(H,43,44)(H,45,46)/t20?,21-,22-,23+,24+,25+,26-,27-,28-,32+,33+/m0/s1
InChIKeyYGIDZQKCWWLOQL-LZMOIJSCSA-N
MW722.87 g/mol
LogP0.78
Rot. Bonds23

About (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 135213289) has the molecular formula C34H62N2O14 and a molecular weight of 722.87 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID135213289
Molecular FormulaC34H62N2O14
Molecular Weight722.87 g/mol
Exact Mass722.42
IUPAC Name(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)NCCCCC(NC(C)(C)C)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H62N2O14/c1-5-6-7-8-9-10-11-12-13-16-19-47-32-25(41)23(39)26(28(50-32)31(45)46)48-33-24(40)21(37)22(38)27(49-33)29(42)35-18-15-14-17-20(30(43)44)36-34(2,3)4/h20-28,32-33,36-41H,5-19H2,1-4H3,(H,35,42)(H,43,44)(H,45,46)/t20?,21-,22-,23+,24+,25+,26-,27-,28-,32+,33+/m0/s1
InChIKeyYGIDZQKCWWLOQL-LZMOIJSCSA-N
XLogP0.78
TPSA253.80 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 50.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71472109
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
3,4,5-trihydroxy-6-(3-hydroxyoctadecoxy)oxane-2-carboxylic acid
CID 71012807
6-[6-[3-[2-[2-[2-[8-(3-butoxypropanoylamino)octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-3-(6-ethyl-4,5-dihydroxyoxan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 118439261
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-6-[(2R,3S,4R,5S,6R)-6-(3-aminopropoxy)-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102578416
6-[6-[2-carboxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[5-(6-oxoheptanoylamino)pentoxy]oxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122581190
2-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]tetradecanoic acid
CID 12993258
(3S,6R)-6-(5-aminopentoxy)-3-[(2R,5R)-5-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130360336
(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid
CID 90182607
6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid
CID 155091997

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 135213289) is (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)NCCCCC(NC(C)(C)C)C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is YGIDZQKCWWLOQL-LZMOIJSCSA-N. The full InChI is InChI=1S/C34H62N2O14/c1-5-6-7-8-9-10-11-12-13-16-19-47-32-25(41)23(39)26(28(50-32)31(45)46)48-33-24(40)21(37)22(38)27(49-33)29(42)35-18-15-14-17-20(30(43)44)36-34(2,3)4/h20-28,32-33,36-41H,5-19H2,1-4H3,(H,35,42)(H,43,44)(H,45,46)/t20?,21-,22-,23+,24+,25+,26-,27-,28-,32+,33+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 722.87 g/mol, XLogP of 0.78, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 135213289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).