[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

C100H190N2O25P2 — CID 153484241

About [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

[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 (PubChem CID 153484241) has the molecular formula C100H190N2O25P2 and a molecular weight of 1882.56 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 153484241
• Molecular Formula: C100H190N2O25P2
• Molecular Weight: 1882.56 g/mol
• Exact Mass: 1881.31
• IUPAC Name: [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
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1[C@H](OP(=O)(O)O)OC(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC
• InChI: InChI=1S/C100H190N2O25P2/c1-7-13-19-25-31-37-39-41-43-49-55-61-67-73-89(108)120-83(71-65-59-53-47-35-29-23-17-11-5)77-88(107)102-93-97(124-91(110)76-82(105)70-64-58-52-46-34-28-22-16-10-4)95(112)86(123-100(93)127-129(116,117)118)80-119-99-94(101-87(106)75-81(104)69-63-57-51-45-33-27-21-15-9-3)98(96(85(79-103)122-99)126-128(113,114)115)125-92(111)78-84(72-66-60-54-48-36-30-24-18-12-6)121-90(109)74-68-62-56-50-44-42-40-38-32-26-20-14-8-2/h81-86,93-100,103-105,112H,7-80H2,1-6H3,(H,101,106)(H,102,107)(H2,113,114,115)(H2,116,117,118)/t81?,82?,83?,84?,85?,86?,93?,94?,95-,96-,97-,98?,99-,100+/m1/s1
• InChIKey: IPXRQMJFAQDNOI-MDRLHEBPSA-N
• XLogP: 22.94
• TPSA: 405.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 90
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1882.56
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1[C@H](OP(=O)(O)O)OC(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC.

What is the InChIKey of [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?

The InChIKey is IPXRQMJFAQDNOI-MDRLHEBPSA-N. The full InChI is InChI=1S/C100H190N2O25P2/c1-7-13-19-25-31-37-39-41-43-49-55-61-67-73-89(108)120-83(71-65-59-53-47-35-29-23-17-11-5)77-88(107)102-93-97(124-91(110)76-82(105)70-64-58-52-46-34-28-22-16-10-4)95(112)86(123-100(93)127-129(116,117)118)80-119-99-94(101-87(106)75-81(104)69-63-57-51-45-33-27-21-15-9-3)98(96(85(79-103)122-99)126-128(113,114)115)125-92(111)78-84(72-66-60-54-48-36-30-24-18-12-6)121-90(109)74-68-62-56-50-44-42-40-38-32-26-20-14-8-2/h81-86,93-100,103-105,112H,7-80H2,1-6H3,(H,101,106)(H,102,107)(H2,113,114,115)(H2,116,117,118)/t81?,82?,83?,84?,85?,86?,93?,94?,95-,96-,97-,98?,99-,100+/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 1882.56 g/mol, XLogP of 22.94, 90 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 153484241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).