2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 821) has the molecular formula C110H203N2O42P3 and a molecular weight of 2318.73 g/mol. Its IUPAC name is 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID	821
Molecular Formula	C110H203N2O42P3
Molecular Weight	2318.73 g/mol
Exact Mass	2317.30
IUPAC Name	2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid
SMILES	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(=O)(O)OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(C(=O)O)CC(OC3(C(=O)O)CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C1OP(=O)(O)O
InChI	InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)
InChIKey	FEIRMQZKCHCJCZ-UHFFFAOYSA-N
XLogP	16.05
TPSA	684.96 Å²
H-Bond Donors	19
H-Bond Acceptors	35
Rotatable Bonds	96
Heavy Atoms	157
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2318.73
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Analyze 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid (CID 821) is 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(OCC2OC(OP(=O)(O)OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)C2O)OC(COC2(C(=O)O)CC(OC3(C(=O)O)CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C1OP(=O)(O)O.

What is the InChIKey of 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is FEIRMQZKCHCJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138).

What are the key properties of 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for 2-[2-carboxy-6-(1,2-dihydroxyethyl)-2-[[5-(3-dodecanoyloxytetradecanoylamino)-6-[[3-hydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).