[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate

C88H90N4O32 — CID 87822824

About [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate

[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate (PubChem CID 87822824) has the molecular formula C88H90N4O32 and a molecular weight of 1715.68 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate
• PubChem CID: 87822824
• Molecular Formula: C88H90N4O32
• Molecular Weight: 1715.68 g/mol
• Exact Mass: 1714.55
• IUPAC Name: [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate
• SMILES: CC(=O)OC1CO[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)c5)c5nc(c(-c6cccc(O[C@@H]7OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]7OC(C)=O)c6)c6ccc3[nH]6)CC5)CC4)c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C88H90N4O32/c1-41(93)109-69-37-105-85(81(117-49(9)101)77(69)113-45(5)97)121-57-21-13-17-53(33-57)73-61-25-27-63(89-61)74(54-18-14-22-58(34-54)122-86-82(118-50(10)102)78(114-46(6)98)70(38-106-86)110-42(2)94)65-29-31-67(91-65)76(56-20-16-24-60(36-56)124-88-84(120-52(12)104)80(116-48(8)100)72(40-108-88)112-44(4)96)68-32-30-66(92-68)75(64-28-26-62(73)90-64)55-19-15-23-59(35-55)123-87-83(119-51(11)103)79(115-47(7)99)71(39-107-87)111-43(3)95/h13-25,27,30,32-36,69-72,77-89,92H,26,28-29,31,37-40H2,1-12H3/b73-61-,73-62-,74-63-,74-65-,75-64-,75-66-,76-67-,76-68-/t69-,70-,71-,72?,77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+/m1/s1
• InChIKey: OIFQETTXOPDSHK-CISATJFPSA-N
• XLogP: 8.67
• TPSA: 446.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.68
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate?

The IUPAC name of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate (CID 87822824) is [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate is CC(=O)OC1CO[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)c5)c5nc(c(-c6cccc(O[C@@H]7OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]7OC(C)=O)c6)c6ccc3[nH]6)CC5)CC4)c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate?

The InChIKey is OIFQETTXOPDSHK-CISATJFPSA-N. The full InChI is InChI=1S/C88H90N4O32/c1-41(93)109-69-37-105-85(81(117-49(9)101)77(69)113-45(5)97)121-57-21-13-17-53(33-57)73-61-25-27-63(89-61)74(54-18-14-22-58(34-54)122-86-82(118-50(10)102)78(114-46(6)98)70(38-106-86)110-42(2)94)65-29-31-67(91-65)76(56-20-16-24-60(36-56)124-88-84(120-52(12)104)80(116-48(8)100)72(40-108-88)112-44(4)96)68-32-30-66(92-68)75(64-28-26-62(73)90-64)55-19-15-23-59(35-55)123-87-83(119-51(11)103)79(115-47(7)99)71(39-107-87)111-43(3)95/h13-25,27,30,32-36,69-72,77-89,92H,26,28-29,31,37-40H2,1-12H3/b73-61-,73-62-,74-63-,74-65-,75-64-,75-66-,76-67-,76-68-/t69-,70-,71-,72?,77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+/m1/s1.

What are the key properties of [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate?

[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate has a molecular weight of 1715.68 g/mol, XLogP of 8.67, 24 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate is sourced from PubChem (CID 87822824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).