[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

C84H158N2O24P2 — CID 174094942

About [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

[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 (PubChem CID 174094942) has the molecular formula C84H158N2O24P2 and a molecular weight of 1642.13 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 174094942
• Molecular Formula: C84H158N2O24P2
• Molecular Weight: 1642.13 g/mol
• Exact Mass: 1641.07
• IUPAC Name: [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
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)CC(O)CCCCCCCCCCC)C(OP(=O)(O)O)C(CO)O[C@H]1OCC1OC(OP(=O)(O)O)[C@@H](NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C84H158N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-78-82(108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4)80(109-111(97,98)99)70(64-87)105-83(78)103-65-71-79(96)81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)77(84(106-71)110-112(100,101)102)85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2/h31-32,66-71,77-84,87-90,96H,6-30,33-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/b32-31-/t66?,67?,68?,69?,70?,71?,77-,78-,79+,80?,81?,82?,83+,84?/m0/s1
• InChIKey: FETHMOHYJGSACJ-CBRYCCJMSA-N
• XLogP: 16.68
• TPSA: 399.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 74
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.13
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)CC(O)CCCCCCCCCCC)C(OP(=O)(O)O)C(CO)O[C@H]1OCC1OC(OP(=O)(O)O)[C@@H](NC(=O)CC(O)CCCCCCCCCCC)C(OC(=O)CC(O)CCCCCCCCCCC)[C@@H]1O.

What is the InChIKey of [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?

The InChIKey is FETHMOHYJGSACJ-CBRYCCJMSA-N. The full InChI is InChI=1S/C84H158N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-78-82(108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4)80(109-111(97,98)99)70(64-87)105-83(78)103-65-71-79(96)81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)77(84(106-71)110-112(100,101)102)85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2/h31-32,66-71,77-84,87-90,96H,6-30,33-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/b32-31-/t66?,67?,68?,69?,70?,71?,77-,78-,79+,80?,81?,82?,83+,84?/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 1642.13 g/mol, XLogP of 16.68, 74 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 174094942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).