[(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C98H185O19P — CID 171715932

About [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 171715932) has the molecular formula C98H185O19P and a molecular weight of 1698.51 g/mol. Its IUPAC name is [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• PubChem CID: 171715932
• Molecular Formula: C98H185O19P
• Molecular Weight: 1698.51 g/mol
• Exact Mass: 1697.32
• IUPAC Name: [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
• SMILES: C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)/C=C\C[C@@H](C)/C=C/C[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)/C=C/C[C@@H](C)/C=C/[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)COCC[C@H](C)CCC1
• InChI: InChI=1S/C98H185O19P/c1-70-29-17-33-74(5)41-25-49-82(13)57-61-110-66-86(68-114-98-96(107)90(101)89(100)88(65-99)116-98)112-63-59-84(15)51-27-43-76(7)35-19-31-72(3)39-23-47-80(11)55-56-81(12)48-24-40-73(4)32-20-36-77(8)44-28-52-85(16)60-64-113-87(69-115-118(108,109)117-97-94(105)92(103)91(102)93(104)95(97)106)67-111-62-58-83(14)50-26-42-75(6)34-18-30-71(2)38-22-46-79(10)54-53-78(9)45-21-37-70/h17,21,23,29,39,45,55-56,70-107H,18-20,22,24-28,30-38,40-44,46-54,57-69H2,1-16H3,(H,108,109)/b29-17+,39-23+,45-21-,56-55+/t70-,71-,72-,73-,74+,75+,76+,77+,78-,79-,80+,81-,82+,83+,84-,85+,86-,87-,88+,89+,90-,91?,92-,93+,94+,95+,96+,97?,98+/m0/s1
• InChIKey: PCJOZQVSHZOBDM-AHZZVJIRSA-N
• XLogP: 20.39
• TPSA: 293.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1698.51
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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 [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The IUPAC name of [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 171715932) is [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

What is the SMILES notation for [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The canonical SMILES for [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)/C=C\C[C@@H](C)/C=C/C[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)/C=C/C[C@@H](C)/C=C/[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)COCC[C@H](C)CCC1.

What is the InChIKey of [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

The InChIKey is PCJOZQVSHZOBDM-AHZZVJIRSA-N. The full InChI is InChI=1S/C98H185O19P/c1-70-29-17-33-74(5)41-25-49-82(13)57-61-110-66-86(68-114-98-96(107)90(101)89(100)88(65-99)116-98)112-63-59-84(15)51-27-43-76(7)35-19-31-72(3)39-23-47-80(11)55-56-81(12)48-24-40-73(4)32-20-36-77(8)44-28-52-85(16)60-64-113-87(69-115-118(108,109)117-97-94(105)92(103)91(102)93(104)95(97)106)67-111-62-58-83(14)50-26-42-75(6)34-18-30-71(2)38-22-46-79(10)54-53-78(9)45-21-37-70/h17,21,23,29,39,45,55-56,70-107H,18-20,22,24-28,30-38,40-44,46-54,57-69H2,1-16H3,(H,108,109)/b29-17+,39-23+,45-21-,56-55+/t70-,71-,72-,73-,74+,75+,76+,77+,78-,79-,80+,81-,82+,83+,84-,85+,86-,87-,88+,89+,90-,91?,92-,93+,94+,95+,96+,97?,98+/m0/s1.

What are the key properties of [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?

[(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 1698.51 g/mol, XLogP of 20.39, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,7R,11R,15S,19S,22R,23E,26R,27E,30S,34R,39S,43S,47S,51S,52E,55R,56E,58S,62S,66R,70R)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-39-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,37,40-tetraoxacyclodoheptaconta-23,27,52,56-tetraen-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 171715932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).