[3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C74H124O24P2 — CID 139031602

About [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 139031602) has the molecular formula C74H124O24P2 and a molecular weight of 1459.73 g/mol. Its IUPAC name is [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 139031602
• Molecular Formula: C74H124O24P2
• Molecular Weight: 1459.73 g/mol
• Exact Mass: 1458.80
• IUPAC Name: [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C74H124O24P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-89-99(85,86)98-100(87,88)97-74-67(84)70(63(80)61(45-76)93-74)96-72-65(82)64(81)68(57(13)91-72)94-73-66(83)69(62(79)60(44-75)92-73)95-71-59(78)43-58(77)56(12)90-71/h23,25,27,29,31,33,35,37,39,41,56-84H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,85,86)(H,87,88)/t56-,57+,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69+,70+,71-,72+,73-,74+/m1/s1
• InChIKey: XJENDNVYZYRZQI-KFMHQNCJSA-N
• XLogP: 11.10
• TPSA: 369.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1459.73
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 139031602) is [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is XJENDNVYZYRZQI-KFMHQNCJSA-N. The full InChI is InChI=1S/C74H124O24P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-89-99(85,86)98-100(87,88)97-74-67(84)70(63(80)61(45-76)93-74)96-72-65(82)64(81)68(57(13)91-72)94-73-66(83)69(62(79)60(44-75)92-73)95-71-59(78)43-58(77)56(12)90-71/h23,25,27,29,31,33,35,37,39,41,56-84H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,85,86)(H,87,88)/t56-,57+,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69+,70+,71-,72+,73-,74+/m1/s1.

What are the key properties of [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

[3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 1459.73 g/mol, XLogP of 11.10, 42 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy(hydroxy)phosphoryl] [(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 139031602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).