[(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium

C40H56NO14+ — CID 11765895

About [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium

[(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium (PubChem CID 11765895) has the molecular formula C40H56NO14+ and a molecular weight of 774.88 g/mol. Its IUPAC name is [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium.

Molecular Properties

• Compound Name: [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium
• PubChem CID: 11765895
• Molecular Formula: C40H56NO14+
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.37
• IUPAC Name: [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium
• SMILES: C=C(CC[C@]12O[C@H](C(=O)OC=[N+](C)C)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C40H56NO14/c1-11-24(2)21-25(3)17-18-30(43)53-33-32(44)38(20-19-26(4)31(52-28(6)42)27(5)22-29-15-13-12-14-16-29)54-34(35(45)51-23-41(7)8)39(48,36(46)49-9)40(33,55-38)37(47)50-10/h12-18,23-25,27,31-34,44,48H,4,11,19-22H2,1-3,5-10H3/q+1/b18-17+/t24-,25+,27+,31+,32+,33+,34+,38-,39+,40-/m0/s1
• InChIKey: KLPQPGTVXMOHHM-PZQMNVSCSA-N
• XLogP: 2.82
• TPSA: 193.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium?

The IUPAC name of [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium (CID 11765895) is [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium.

What is the SMILES notation for [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium?

The canonical SMILES for [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium is C=C(CC[C@]12O[C@H](C(=O)OC=[N+](C)C)[C@@](O)(C(=O)OC)[C@](C(=O)OC)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.

What is the InChIKey of [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium?

The InChIKey is KLPQPGTVXMOHHM-PZQMNVSCSA-N. The full InChI is InChI=1S/C40H56NO14/c1-11-24(2)21-25(3)17-18-30(43)53-33-32(44)38(20-19-26(4)31(52-28(6)42)27(5)22-29-15-13-12-14-16-29)54-34(35(45)51-23-41(7)8)39(48,36(46)49-9)40(33,55-38)37(47)50-10/h12-18,23-25,27,31-34,44,48H,4,11,19-22H2,1-3,5-10H3/q+1/b18-17+/t24-,25+,27+,31+,32+,33+,34+,38-,39+,40-/m0/s1.

What are the key properties of [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium?

[(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium has a molecular weight of 774.88 g/mol, XLogP of 2.82, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium is sourced from PubChem (CID 11765895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).