[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate

C80H150N2O27P2 — CID 102244464

IUPAC[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate
SMILESCCCCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@H](O)CCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC
InChIInChI=1S/C80H150N2O27P2/c1-7-13-19-25-29-35-41-47-59(84)51-69(90)102-63(49-43-37-31-27-21-15-9-3)55-67(88)81-73-77(106-71(92)53-61(86)45-39-33-23-17-11-5)75(94)66(105-80(73)109-111(98,99)100)58-101-79-74(78(76(65(57-83)104-79)108-110(95,96)97)107-72(93)54-62(87)46-40-34-24-18-12-6)82-68(89)56-64(50-44-38-32-28-22-16-10-4)103-70(91)52-60(85)48-42-36-30-26-20-14-8-2/h59-66,73-80,83-87,94H,7-58H2,1-6H3,(H,81,88)(H,82,89)(H2,95,96,97)(H2,98,99,100)/t59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-,76-,77-,78?,79-,80-/m1/s1
InChIKeyHCHWRXDTZWVHBV-SJEOQXNVSA-N
MW1634.01 g/mol
LogP13.08
Rot. Bonds70

About [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate (PubChem CID 102244464) has the molecular formula C80H150N2O27P2 and a molecular weight of 1634.01 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate
PubChem CID102244464
Molecular FormulaC80H150N2O27P2
Molecular Weight1634.01 g/mol
Exact Mass1632.99
IUPAC Name[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate
SMILESCCCCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@H](O)CCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC
InChIInChI=1S/C80H150N2O27P2/c1-7-13-19-25-29-35-41-47-59(84)51-69(90)102-63(49-43-37-31-27-21-15-9-3)55-67(88)81-73-77(106-71(92)53-61(86)45-39-33-23-17-11-5)75(94)66(105-80(73)109-111(98,99)100)58-101-79-74(78(76(65(57-83)104-79)108-110(95,96)97)107-72(93)54-62(87)46-40-34-24-18-12-6)82-68(89)56-64(50-44-38-32-28-22-16-10-4)103-70(91)52-60(85)48-42-36-30-26-20-14-8-2/h59-66,73-80,83-87,94H,7-58H2,1-6H3,(H,81,88)(H,82,89)(H2,95,96,97)(H2,98,99,100)/t59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-,76-,77-,78?,79-,80-/m1/s1
InChIKeyHCHWRXDTZWVHBV-SJEOQXNVSA-N
XLogP13.08
TPSA445.99 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds70
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001634.01
LogP ≤ 513.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

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 [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate 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

[1-[[6-[[3-(3-dodecanoyloxytetradecanoylamino)-6-(hydroxymethyl)-5-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 74434765
[1-[[(2S,4R,5S)-6-[[(2R,4R,5S)-4-(3-hexadecanoyloxytetradecanoyloxy)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxytetradecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 153484241
[(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate
CID 174094934
[(3S,4R,6S)-3-hydroxy-2-[[(2R,4R,5S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate
CID 153484229
[(2R,3R,4R,5S,6R)-3-(3-dodecanoyloxytetradecanoylamino)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-6-phosphonooxy-4-tetradecanoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 22875325
[1-[[(2R,3S)-2-[[(3S,5S)-3-hydroxy-5-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (Z)-hexadec-9-enoate
CID 174094942
[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 159162735
[6-[[4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 158949099
[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-5-hydroxy-6-[[(2R,3S,5S)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
CID 161268077
[(3R)-1-[[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 156615598
[(4R,5S)-5-hydroxy-6-[[(2R,4R,5S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)oxan-2-yl]oxy-methylphosphinic acid
CID 158132007
[(3S,6S)-2-[[(2R,5S)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-methyloxan-4-yl] (3R)-3-hydroxytetradecanoate
CID 126537624

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate?
The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate (CID 102244464) is [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate.
What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate?
The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate is CCCCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@H](O)CCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC.
What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate?
The InChIKey is HCHWRXDTZWVHBV-SJEOQXNVSA-N. The full InChI is InChI=1S/C80H150N2O27P2/c1-7-13-19-25-29-35-41-47-59(84)51-69(90)102-63(49-43-37-31-27-21-15-9-3)55-67(88)81-73-77(106-71(92)53-61(86)45-39-33-23-17-11-5)75(94)66(105-80(73)109-111(98,99)100)58-101-79-74(78(76(65(57-83)104-79)108-110(95,96)97)107-72(93)54-62(87)46-40-34-24-18-12-6)82-68(89)56-64(50-44-38-32-28-22-16-10-4)103-70(91)52-60(85)48-42-36-30-26-20-14-8-2/h59-66,73-80,83-87,94H,7-58H2,1-6H3,(H,81,88)(H,82,89)(H2,95,96,97)(H2,98,99,100)/t59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-,76-,77-,78?,79-,80-/m1/s1.
What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate?
[(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate has a molecular weight of 1634.01 g/mol, XLogP of 13.08, 70 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-5-hydroxy-4-[(3R)-3-hydroxydecanoyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-3-[[(3R)-3-[(3R)-3-hydroxydodecanoyl]oxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxododecan-3-yl] (3R)-3-hydroxydodecanoate is sourced from PubChem (CID 102244464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).