[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate

C65H124N2O19P2 — CID 10396633

About [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate

[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate (PubChem CID 10396633) has the molecular formula C65H124N2O19P2 and a molecular weight of 1299.65 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
• PubChem CID: 10396633
• Molecular Formula: C65H124N2O19P2
• Molecular Weight: 1299.65 g/mol
• Exact Mass: 1298.83
• IUPAC Name: [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H]1C(OCCC(CCCCCCC)OC)[C@H](OP(=O)(O)O)[C@@H](OC)O[C@H]1OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C65H124N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-55(69)66-58-61(81-49-47-53(78-5)45-41-36-18-14-10-4)62(85-87(72,73)74)65(79-6)84-63(58)82-51-54-59(71)60(80-48-43-39-35-24-21-17-13-9-3)57(64(83-54)86-88(75,76)77)67-56(70)50-52(68)44-40-37-33-31-23-20-16-12-8-2/h25-26,53-54,57-65,71H,7-24,27-51H2,1-6H3,(H,66,69)(H,67,70)(H2,72,73,74)(H2,75,76,77)/b26-25-/t53?,54-,57-,58-,59-,60-,61?,62+,63-,64-,65+/m1/s1
• InChIKey: QGCAKWVYTGYQRA-RZARHWEFSA-N
• XLogP: 13.57
• TPSA: 293.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 58
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1299.65
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate (CID 10396633) is [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate is CCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H]1C(OCCC(CCCCCCC)OC)[C@H](OP(=O)(O)O)[C@@H](OC)O[C@H]1OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate?

The InChIKey is QGCAKWVYTGYQRA-RZARHWEFSA-N. The full InChI is InChI=1S/C65H124N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-55(69)66-58-61(81-49-47-53(78-5)45-41-36-18-14-10-4)62(85-87(72,73)74)65(79-6)84-63(58)82-51-54-59(71)60(80-48-43-39-35-24-21-17-13-9-3)57(64(83-54)86-88(75,76)77)67-56(70)50-52(68)44-40-37-33-31-23-20-16-12-8-2/h25-26,53-54,57-65,71H,7-24,27-51H2,1-6H3,(H,66,69)(H,67,70)(H2,72,73,74)(H2,75,76,77)/b26-25-/t53?,54-,57-,58-,59-,60-,61?,62+,63-,64-,65+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate?

[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate has a molecular weight of 1299.65 g/mol, XLogP of 13.57, 58 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6S)-6-methoxy-4-(3-methoxydecoxy)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 10396633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).