[(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate

C70H106O32 — CID 23228366

About [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate

[(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate (PubChem CID 23228366) has the molecular formula C70H106O32 and a molecular weight of 1459.59 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate
• PubChem CID: 23228366
• Molecular Formula: C70H106O32
• Molecular Weight: 1459.59 g/mol
• Exact Mass: 1458.67
• IUPAC Name: [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate
• SMILES: C/C=C\C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)[C@@H](C)OC(C)=O)[C@H](O[C@H]2[C@@H]3O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]5[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(=O)[C@@H](C)CC)O[C@H](C)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)O[C@H]1C
• InChI: InChI=1S/C70H106O32/c1-17-20-26-30-48-31-27-24-22-21-23-25-28-32-52(80)97-61-59(98-65(81)35(4)19-3)55(89-44(13)75)49(33-83-40(9)71)94-69(61)100-60-56(90-45(14)76)50(34-84-41(10)72)95-70(102-63-57(91-46(15)77)53(88-43(12)74)38(7)86-67(63)93-48)64(60)101-68-62(99-66(82)36(5)37(6)85-42(11)73)58(92-47(16)78)54(39(8)87-68)96-51(79)29-18-2/h18,29,35-39,48-50,53-64,67-70H,17,19-28,30-34H2,1-16H3/b29-18-/t35-,36-,37+,38+,39-,48-,49+,50+,53+,54-,55+,56+,57-,58+,59-,60-,61-,62+,63+,64+,67-,68-,69-,70-/m0/s1
• InChIKey: MPARXTHYUKQUEJ-SIIJKCQQSA-N
• XLogP: 6.21
• TPSA: 389.44 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.59
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate (CID 23228366) is [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate is C/C=C\C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)[C@@H](C)OC(C)=O)[C@H](O[C@H]2[C@@H]3O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]5[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(=O)[C@@H](C)CC)O[C@H](C)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)O[C@H]1C.

What is the InChIKey of [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate?

The InChIKey is MPARXTHYUKQUEJ-SIIJKCQQSA-N. The full InChI is InChI=1S/C70H106O32/c1-17-20-26-30-48-31-27-24-22-21-23-25-28-32-52(80)97-61-59(98-65(81)35(4)19-3)55(89-44(13)75)49(33-83-40(9)71)94-69(61)100-60-56(90-45(14)76)50(34-84-41(10)72)95-70(102-63-57(91-46(15)77)53(88-43(12)74)38(7)86-67(63)93-48)64(60)101-68-62(99-66(82)36(5)37(6)85-42(11)73)58(92-47(16)78)54(39(8)87-68)96-51(79)29-18-2/h18,29,35-39,48-50,53-64,67-70H,17,19-28,30-34H2,1-16H3/b29-18-/t35-,36-,37+,38+,39-,48-,49+,50+,53+,54-,55+,56+,57-,58+,59-,60-,61-,62+,63+,64+,67-,68-,69-,70-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate?

[(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate has a molecular weight of 1459.59 g/mol, XLogP of 6.21, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-4-acetyloxy-5-[(Z)-but-2-enoyl]oxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8S,20S,22R,24R,25R,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetraacetyloxy-5,31-bis(acetyloxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate is sourced from PubChem (CID 23228366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).