[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol

C160H280O30 — CID 157375272

About [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol

[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol (PubChem CID 157375272) has the molecular formula C160H280O30 and a molecular weight of 2683.97 g/mol. Its IUPAC name is [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol.

Molecular Properties

• Compound Name: [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol
• PubChem CID: 157375272
• Molecular Formula: C160H280O30
• Molecular Weight: 2683.97 g/mol
• Exact Mass: 2682.04
• IUPAC Name: [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC1O[C@H](OCC2O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)[C@@H](C)C3C)[C@H](OCc3ccccc3)C(O[C@@H]3OC(CC)[C@H](C)[C@@H](C)C3O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)C(C)[C@@H]4OC(C)=O)C(C)[C@@H]3C)[C@@H]2O[C@@H]2OC3OOC(c4ccccc4)O[C@H]3C(C)[C@@H]2C)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3OC(COCc4ccccc4)[C@H](C)C(C)[C@@H]3OC(C)=O)C(C)[C@@H]2C)C(C)[C@@H]1C.OCc1ccccc1
• InChI: InChI=1S/C117H164O29.C7H8O.18C2H6/c1-22-89-65(4)70(9)99(139-108-77(16)69(8)94(63-125-108)134-113-100(127-81(20)118)72(11)67(6)92(132-113)60-120-55-83-43-31-25-32-44-83)112(129-89)126-64-96-104(142-110-80(19)76(15)103-117(144-110)146-145-111(141-103)88-53-41-30-42-54-88)105(106(123-58-86-49-37-28-38-50-86)116(136-96)138-98-74(13)78(17)107(124-59-87-51-39-29-40-52-87)135-95(98)62-122-57-85-47-35-27-36-48-85)143-115-102(71(10)66(5)90(23-2)130-115)140-109-79(18)75(14)97(91(24-3)131-109)137-114-101(128-82(21)119)73(12)68(7)93(133-114)61-121-56-84-45-33-26-34-46-84;8-6-7-4-2-1-3-5-7;18*1-2/h25-54,65-80,89-117H,22-24,55-64H2,1-21H3;1-5,8H,6H2;18*1-2H3/t65-,66+,67+,68+,69?,70?,71+,72?,73?,74?,75?,76?,77-,78-,79-,80-,89?,90?,91?,92?,93?,94+,95?,96?,97-,98-,99+,100-,101-,102?,103-,104+,105?,106+,107+,108-,109-,110+,111?,112-,113-,114-,115-,116-,117?;;;;;;;;;;;;;;;;;;;/m0.................../s1
• InChIKey: BKGGAUHWFPOVBF-CLJPGKMISA-N
• XLogP: 39.23
• TPSA: 303.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2683.97
LogP ≤ 5	39.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol?

The IUPAC name of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol (CID 157375272) is [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol.

What is the SMILES notation for [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol?

The canonical SMILES for [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC1O[C@H](OCC2O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)[C@@H](C)C3C)[C@H](OCc3ccccc3)C(O[C@@H]3OC(CC)[C@H](C)[C@@H](C)C3O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)C(C)[C@@H]4OC(C)=O)C(C)[C@@H]3C)[C@@H]2O[C@@H]2OC3OOC(c4ccccc4)O[C@H]3C(C)[C@@H]2C)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3OC(COCc4ccccc4)[C@H](C)C(C)[C@@H]3OC(C)=O)C(C)[C@@H]2C)C(C)[C@@H]1C.OCc1ccccc1.

What is the InChIKey of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol?

The InChIKey is BKGGAUHWFPOVBF-CLJPGKMISA-N. The full InChI is InChI=1S/C117H164O29.C7H8O.18C2H6/c1-22-89-65(4)70(9)99(139-108-77(16)69(8)94(63-125-108)134-113-100(127-81(20)118)72(11)67(6)92(132-113)60-120-55-83-43-31-25-32-44-83)112(129-89)126-64-96-104(142-110-80(19)76(15)103-117(144-110)146-145-111(141-103)88-53-41-30-42-54-88)105(106(123-58-86-49-37-28-38-50-86)116(136-96)138-98-74(13)78(17)107(124-59-87-51-39-29-40-52-87)135-95(98)62-122-57-85-47-35-27-36-48-85)143-115-102(71(10)66(5)90(23-2)130-115)140-109-79(18)75(14)97(91(24-3)131-109)137-114-101(128-82(21)119)73(12)68(7)93(133-114)61-121-56-84-45-33-26-34-46-84;8-6-7-4-2-1-3-5-7;18*1-2/h25-54,65-80,89-117H,22-24,55-64H2,1-21H3;1-5,8H,6H2;18*1-2H3/t65-,66+,67+,68+,69?,70?,71+,72?,73?,74?,75?,76?,77-,78-,79-,80-,89?,90?,91?,92?,93?,94+,95?,96?,97-,98-,99+,100-,101-,102?,103-,104+,105?,106+,107+,108-,109-,110+,111?,112-,113-,114-,115-,116-,117?;;;;;;;;;;;;;;;;;;;/m0.................../s1.

What are the key properties of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol?

[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol has a molecular weight of 2683.97 g/mol, XLogP of 39.23, 42 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-4-[(2S,4R,5R)-3-[(2S,3S,5S)-5-[(2S,3S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-[[(4aS,6S,7R)-5,6-dimethyl-3-phenyl-5,6,7,8a-tetrahydro-4aH-pyrano[3,2-e][1,2,4]trioxin-7-yl]oxy]-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate;ethane;phenylmethanol is sourced from PubChem (CID 157375272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).