[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium

C46H58N3O11+ — CID 163661467

About [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium

[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium (PubChem CID 163661467) has the molecular formula C46H58N3O11+ and a molecular weight of 828.98 g/mol. Its IUPAC name is [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium.

Molecular Properties

• Compound Name: [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium
• PubChem CID: 163661467
• Molecular Formula: C46H58N3O11+
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.41
• IUPAC Name: [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium
• SMILES: [H]/[O+]=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(COc4cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C46H57N3O11/c1-25(47-39(54)26(2)48-42(56)60-43(3,4)5)40(55)49-30-9-8-10-32(20-30)57-24-27-11-13-28(14-12-27)41-58-37-21-34-33-16-15-29-19-31(51)17-18-44(29,6)38(33)35(52)22-45(34,7)46(37,59-41)36(53)23-50/h8-14,17-20,25-26,33-35,37-38,41,50,52H,15-16,21-24H2,1-7H3,(H,47,54)(H,48,56)(H,49,55)/p+1/t25-,26-,33-,34-,35-,37+,38+,41+,44-,45-,46+/m0/s1
• InChIKey: IUTQDWMNUTWLOA-GBEHAMLQSA-O
• XLogP: 5.20
• TPSA: 203.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium?

The IUPAC name of [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium (CID 163661467) is [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium.

What is the SMILES notation for [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium?

The canonical SMILES for [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium is [H]/[O+]=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(COc4cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium?

The InChIKey is IUTQDWMNUTWLOA-GBEHAMLQSA-O. The full InChI is InChI=1S/C46H57N3O11/c1-25(47-39(54)26(2)48-42(56)60-43(3,4)5)40(55)49-30-9-8-10-32(20-30)57-24-27-11-13-28(14-12-27)41-58-37-21-34-33-16-15-29-19-31(51)17-18-44(29,6)38(33)35(52)22-45(34,7)46(37,59-41)36(53)23-50/h8-14,17-20,25-26,33-35,37-38,41,50,52H,15-16,21-24H2,1-7H3,(H,47,54)(H,48,56)(H,49,55)/p+1/t25-,26-,33-,34-,35-,37+,38+,41+,44-,45-,46+/m0/s1.

What are the key properties of [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium?

[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium has a molecular weight of 828.98 g/mol, XLogP of 5.20, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-[[3-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]phenoxy]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-ylidene]oxidanium is sourced from PubChem (CID 163661467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).