(8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C55H86NO17P — CID 88881886

About (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 88881886) has the molecular formula C55H86NO17P and a molecular weight of 1064.26 g/mol. Its IUPAC name is (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

• Compound Name: (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• PubChem CID: 88881886
• Molecular Formula: C55H86NO17P
• Molecular Weight: 1064.26 g/mol
• Exact Mass: 1063.56
• IUPAC Name: (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
• SMILES: COC1CC(CC2[C@H]3CCCN4C(=O)C(=O)C5(O)O[C@@H](CCC5C)C[C@H](OC)/C(C)=C\C=C/C=C\C(C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\C(C)C(=O)C[C@@H]2OC(=O)C34)CC[C@H]1OP(C)(=O)OCCOCCO
• InChI: InChI=1S/C55H86NO17P/c1-33-15-12-11-13-16-34(2)45(66-7)31-40-20-18-38(6)55(64,72-40)52(61)53(62)56-22-14-17-41-42(29-39-19-21-44(47(30-39)67-8)73-74(10,65)70-26-25-69-24-23-57)46(71-54(63)48(41)56)32-43(58)35(3)28-37(5)50(60)51(68-9)49(59)36(4)27-33/h11-13,15-16,28,33,35-36,38-42,44-48,50-51,57,60,64H,14,17-27,29-32H2,1-10H3/b13-11-,15-12-,34-16-,37-28-/t33?,35?,36?,38?,39?,40-,41+,42?,44+,45-,46-,47?,48?,50?,51-,55?,74?/m0/s1
• InChIKey: RLZFLEFTYDHVLQ-ZYKCWABPSA-N
• XLogP: 6.27
• TPSA: 240.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.26
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The IUPAC name of (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 88881886) is (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

What is the SMILES notation for (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The canonical SMILES for (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is COC1CC(CC2[C@H]3CCCN4C(=O)C(=O)C5(O)O[C@@H](CCC5C)C[C@H](OC)/C(C)=C\C=C/C=C\C(C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\C(C)C(=O)C[C@@H]2OC(=O)C34)CC[C@H]1OP(C)(=O)OCCOCCO.

What is the InChIKey of (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

The InChIKey is RLZFLEFTYDHVLQ-ZYKCWABPSA-N. The full InChI is InChI=1S/C55H86NO17P/c1-33-15-12-11-13-16-34(2)45(66-7)31-40-20-18-38(6)55(64,72-40)52(61)53(62)56-22-14-17-41-42(29-39-19-21-44(47(30-39)67-8)73-74(10,65)70-26-25-69-24-23-57)46(71-54(63)48(41)56)32-43(58)35(3)28-37(5)50(60)51(68-9)49(59)36(4)27-33/h11-13,15-16,28,33,35-36,38-42,44-48,50-51,57,60,64H,14,17-27,29-32H2,1-10H3/b13-11-,15-12-,34-16-,37-28-/t33?,35?,36?,38?,39?,40-,41+,42?,44+,45-,46-,47?,48?,50?,51-,55?,74?/m0/s1.

What are the key properties of (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?

(8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 1064.26 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S,16E,19R,24E,26E,28E,30S,32S)-1,18-dihydroxy-37-[[(4R)-4-[2-(2-hydroxyethoxy)ethoxy-methylphosphoryl]oxy-3-methoxycyclohexyl]methyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 88881886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).