[(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate

C56H84O21 — CID 177436266

About [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate

[(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate (PubChem CID 177436266) has the molecular formula C56H84O21 and a molecular weight of 1093.27 g/mol. Its IUPAC name is [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
• PubChem CID: 177436266
• Molecular Formula: C56H84O21
• Molecular Weight: 1093.27 g/mol
• Exact Mass: 1092.55
• IUPAC Name: [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
• SMILES: COC[C@@H](C[C@H]1O[C@@](O)([C@H](OC(C)=O)[C@@H]2C[C@H](OC)[C@H](OC(C)=O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)OC(C)=O
• InChI: InChI=1S/C56H84O21/c1-29-19-18-20-45(70-38(10)58)47(66-16)27-48(53(74-42(14)62)56(64)35(7)49(71-39(11)59)34(6)46(77-56)26-43(28-65-15)69-37(9)57)75-54(63)33(5)25-31(3)23-30(2)24-32(4)44(22-21-29)76-55-52(73-41(13)61)51(72-40(12)60)50(67-17)36(8)68-55/h19,21-25,32,34-36,43-53,55,64H,18,20,26-28H2,1-17H3/b22-21+,29-19+,30-24+,31-23+,33-25+/t32-,34+,35-,36+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,55+,56-/m1/s1
• InChIKey: RIBYMCIYRDRZQX-PTLHWZRYSA-N
• XLogP: 6.21
• TPSA: 259.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.27
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate?

The IUPAC name of [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate (CID 177436266) is [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate.

What is the SMILES notation for [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate?

The canonical SMILES for [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate is COC[C@@H](C[C@H]1O[C@@](O)([C@H](OC(C)=O)[C@@H]2C[C@H](OC)[C@H](OC(C)=O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)OC(C)=O.

What is the InChIKey of [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate?

The InChIKey is RIBYMCIYRDRZQX-PTLHWZRYSA-N. The full InChI is InChI=1S/C56H84O21/c1-29-19-18-20-45(70-38(10)58)47(66-16)27-48(53(74-42(14)62)56(64)35(7)49(71-39(11)59)34(6)46(77-56)26-43(28-65-15)69-37(9)57)75-54(63)33(5)25-31(3)23-30(2)24-32(4)44(22-21-29)76-55-52(73-41(13)61)51(72-40(12)60)50(67-17)36(8)68-55/h19,21-25,32,34-36,43-53,55,64H,18,20,26-28H2,1-17H3/b22-21+,29-19+,30-24+,31-23+,33-25+/t32-,34+,35-,36+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,55+,56-/m1/s1.

What are the key properties of [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate?

[(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate has a molecular weight of 1093.27 g/mol, XLogP of 6.21, 16 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate is sourced from PubChem (CID 177436266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).