[(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C44H70N4O6 — CID 163142687

About [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163142687) has the molecular formula C44H70N4O6 and a molecular weight of 751.07 g/mol. Its IUPAC name is [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 163142687
• Molecular Formula: C44H70N4O6
• Molecular Weight: 751.07 g/mol
• Exact Mass: 750.53
• IUPAC Name: [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCN[C@@H]1C[C@@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CCNC3N[C@@H](NC)CCC13)C(=O)C1CCCC(CC(C)C)C1C2=O
• InChI: InChI=1S/C44H70N4O6/c1-6-46-36-22-30-11-8-7-10-29(30)21-32(36)25-53-42(52)44-40(51)38-31(20-26(2)3)12-9-13-35(38)39(50)43(44,54-44)23-33(24-49)27(4)14-15-28-18-19-47-41-34(28)16-17-37(45-5)48-41/h8,11,26,28-32,34-38,41,45-49H,6-7,9-10,12-25H2,1-5H3/t28?,29-,30-,31?,32+,34?,35?,36+,37+,38?,41?,43-,44-/m0/s1
• InChIKey: FRGKQONTFADJDE-BCFDVPLSSA-N
• XLogP: 5.20
• TPSA: 141.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.07
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163142687) is [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCN[C@@H]1C[C@@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1CCNC3N[C@@H](NC)CCC13)C(=O)C1CCCC(CC(C)C)C1C2=O.

What is the InChIKey of [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is FRGKQONTFADJDE-BCFDVPLSSA-N. The full InChI is InChI=1S/C44H70N4O6/c1-6-46-36-22-30-11-8-7-10-29(30)21-32(36)25-53-42(52)44-40(51)38-31(20-26(2)3)12-9-13-35(38)39(50)43(44,54-44)23-33(24-49)27(4)14-15-28-18-19-47-41-34(28)16-17-37(45-5)48-41/h8,11,26,28-32,34-38,41,45-49H,6-7,9-10,12-25H2,1-5H3/t28?,29-,30-,31?,32+,34?,35?,36+,37+,38?,41?,43-,44-/m0/s1.

What are the key properties of [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?

[(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 751.07 g/mol, XLogP of 5.20, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4aS,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163142687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).