[[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium

C45H77N4O7+3 — CID 163176723

IUPAC[[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
SMILESCC[NH2+][C@@H]1C[C@@H]2C=CCC[C@H]2C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
InChIInChI=1S/C45H74N4O7/c1-6-47-37-24-32-12-8-7-11-31(32)23-36(37)38(15-10-20-50)55-43(54)45-42(53)40-33(21-28(2)3)13-9-14-35(40)41(52)44(45,56-45)25-34(26-51)29(4)16-17-30-18-19-48-39(22-30)49-27-46-5/h8,12,28,30-33,35-40,46-51H,6-7,9-11,13-27H2,1-5H3/p+3/t30?,31-,32-,33?,35?,36-,37+,38-,39?,40?,44-,45-/m0/s1
InChIKeyPYPLHCGNTOORLS-OPIXNDOGSA-Q
MW786.13 g/mol
LogP1.87
Rot. Bonds19

About [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium

[[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium (PubChem CID 163176723) has the molecular formula C45H77N4O7+3 and a molecular weight of 786.13 g/mol. Its IUPAC name is [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium.

Molecular Properties

Compound Name[[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
PubChem CID163176723
Molecular FormulaC45H77N4O7+3
Molecular Weight786.13 g/mol
Exact Mass785.58
IUPAC Name[[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
SMILESCC[NH2+][C@@H]1C[C@@H]2C=CCC[C@H]2C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
InChIInChI=1S/C45H74N4O7/c1-6-47-37-24-32-12-8-7-11-31(32)23-36(37)38(15-10-20-50)55-43(54)45-42(53)40-33(21-28(2)3)13-9-14-35(40)41(52)44(45,56-45)25-34(26-51)29(4)16-17-30-18-19-48-39(22-30)49-27-46-5/h8,12,28,30-33,35-40,46-51H,6-7,9-11,13-27H2,1-5H3/p+3/t30?,31-,32-,33?,35?,36-,37+,38-,39?,40?,44-,45-/m0/s1
InChIKeyPYPLHCGNTOORLS-OPIXNDOGSA-Q
XLogP1.87
TPSA175.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.13
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
The IUPAC name of [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium (CID 163176723) is [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium.
What is the SMILES notation for [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
The canonical SMILES for [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium is CC[NH2+][C@@H]1C[C@@H]2C=CCC[C@H]2C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCC(CC(C)C)C1C2=O.
What is the InChIKey of [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
The InChIKey is PYPLHCGNTOORLS-OPIXNDOGSA-Q. The full InChI is InChI=1S/C45H74N4O7/c1-6-47-37-24-32-12-8-7-11-31(32)23-36(37)38(15-10-20-50)55-43(54)45-42(53)40-33(21-28(2)3)13-9-14-35(40)41(52)44(45,56-45)25-34(26-51)29(4)16-17-30-18-19-48-39(22-30)49-27-46-5/h8,12,28,30-33,35-40,46-51H,6-7,9-11,13-27H2,1-5H3/p+3/t30?,31-,32-,33?,35?,36-,37+,38-,39?,40?,44-,45-/m0/s1.
What are the key properties of [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
[[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium has a molecular weight of 786.13 g/mol, XLogP of 1.87, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium is sourced from PubChem (CID 163176723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).